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1341224-83-6 | N-[2-[(3S)-3-[[4-Hydroxy-4-[5-(pyrimidin-2-yl)pyridin-2-yl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CAS No: 1341224-83-6 Catalog No: AG00392L MDL No:MFCD22124474
Product Description
Catalog Number:
AG00392L
Chemical Name:
N-[2-[(3S)-3-[[4-Hydroxy-4-[5-(pyrimidin-2-yl)pyridin-2-yl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CAS Number:
1341224-83-6
Molecular Formula:
C29H31F3N6O3
Molecular Weight:
568.5900
MDL Number:
MFCD22124474
IUPAC Name:
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
InChI:
InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22?,23-,28?/m0/s1
InChI Key:
ZNSVOHSYDRPBGI-CBQRAPNFSA-N
SMILES:
O=C(N1CC[C@@H](C1)NC1CCC(CC1)(O)c1ccc(cn1)c1ncccn1)CNC(=O)c1cccc(c1)C(F)(F)F
Properties
Complexity:
894
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
568.241g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
568.601g/mol
Monoisotopic Mass:
568.241g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Inflammatory monocyte mobilization decreases patient survival in pancreatic cancer: a role for targeting the CCL2/CCR2 axis. | Clinical cancer research : an official journal of the American Association for Cancer Research 20130701 |
| Discovery of INCB8761/PF-4136309, a Potent, Selective, and Orally Bioavailable CCR2 Antagonist. | ACS medicinal chemistry letters 20111208 |
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