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872365-14-5 | 2-Methyl-1-[[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-acetic acid
CAS No: 872365-14-5 Catalog No: AG003ATC MDL No:
Product Description
Catalog Number:
AG003ATC
Chemical Name:
2-Methyl-1-[[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-acetic acid
CAS Number:
872365-14-5
Molecular Formula:
C19H17F3N2O4S
Molecular Weight:
426.4095
IUPAC Name:
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
InChI:
InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
InChI Key:
GFPPXZDRVCSVNR-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1C(F)(F)F)S(=O)(=O)C
UNII:
2PEX5N7DQ4
Properties
Complexity:
709
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.086g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
426.41g/mol
Monoisotopic Mass:
426.086g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Fevipiprant (QAW039), a Slowly Dissociating CRTh2 Antagonist with the Potential for Improved Clinical Efficacy. | Molecular pharmacology 20160501 |
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