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1315355-93-1 | Benzamide, N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-
CAS No: 1315355-93-1 Catalog No: AG000ZD5 MDL No:MFCD19443255
Product Description
Catalog Number:
AG000ZD5
Chemical Name:
Benzamide, N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-
CAS Number:
1315355-93-1
Molecular Formula:
C29H30F3N5O2
Molecular Weight:
537.5760
MDL Number:
MFCD19443255
IUPAC Name:
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
InChI:
InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
InChI Key:
SMPGEBOIKULBCT-UHFFFAOYSA-N
SMILES:
CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)Oc1ccnc2c1cc[nH]2)C
Properties
Complexity:
808
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
537.235g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
537.587g/mol
Monoisotopic Mass:
537.235g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
73.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| Discovery of type II inhibitors of TGFβ-activated kinase 1 (TAK1) and mitogen-activated protein kinase kinase kinase kinase 2 (MAP4K2). | Journal of medicinal chemistry 20150108 |
| Identification of TGF-β-activated kinase 1 as a possible novel target for renal cell carcinoma intervention. | Biochemical and biophysical research communications 20141010 |
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