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1269440-17-6 | Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl ester
CAS No: 1269440-17-6 Catalog No: AG000WF7 MDL No:MFCD25976758
Product Description
Catalog Number:
AG000WF7
Chemical Name:
Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl ester
CAS Number:
1269440-17-6
Molecular Formula:
C22H27ClFN7O4S
Molecular Weight:
540.0107
MDL Number:
MFCD25976758
IUPAC Name:
methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
InChI:
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
InChI Key:
CMJCXYNUCSMDBY-ZDUSSCGKSA-N
SMILES:
COC(=O)N[C@H](CNc1nccc(n1)c1cn(nc1c1cc(Cl)cc(c1F)NS(=O)(=O)C)C(C)C)C
UNII:
8L7891MRB6
Properties
Complexity:
836
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
539.152g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
540.011g/mol
Monoisotopic Mass:
539.152g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Encorafenib plus binimetinib versus vemurafenib or encorafenib in patients with BRAF-mutant melanoma (COLUMBUS): a multicentre, open-label, randomised phase 3 trial. | The Lancet. Oncology 20180501 |
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