4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid

C26H24F3N3O4S — CID 54220619

IUPAC4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCCCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O4S/c1-3-6-19-14-21-16(2)13-23(25(33)34)30-24(21)32(19)15-17-9-11-18(12-10-17)20-7-4-5-8-22(20)31-37(35,36)26(27,28)29/h4-5,7-14,31H,3,6,15H2,1-2H3,(H,33,34)
InChIKeyQCIHDUCCXZHPGD-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.97
Rot. Bonds8

About 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid

4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 54220619) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID54220619
Molecular FormulaC26H24F3N3O4S
Molecular Weight531.56 g/mol
Exact Mass531.14
IUPAC Name4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCCCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O4S/c1-3-6-19-14-21-16(2)13-23(25(33)34)30-24(21)32(19)15-17-9-11-18(12-10-17)20-7-4-5-8-22(20)31-37(35,36)26(27,28)29/h4-5,7-14,31H,3,6,15H2,1-2H3,(H,33,34)
InChIKeyQCIHDUCCXZHPGD-UHFFFAOYSA-N
XLogP5.97
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid with MolForge

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Related Compounds

1h-Pyrrolo[2,3-b]pyridine-6-carboxylic acid,3-cyclohexyl-1-methyl-2-phenyl-
CID 514293
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 16072895
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741
2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529748
4-[5-[4-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529844
3-cyclohexyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 16072894
9-[(4-Fluorophenyl)methyl]-2-methylpyrido[2,3-b]indole-3-carboxylic acid
CID 168283423
2-Cyclopropyl-7-methyl-3-[(-2'-(((trifluoromethyl)sulfonyl)amino)biphen-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 44210387
2-Methyl-6-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrimidine-4-carboxylic acid
CID 44209988
US12011444, Example 479
CID 156759985
2-[4-[(5-Amino-2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 15015214
4-[[1-(4-Propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
CID 53303300

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 54220619) is 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid is CCCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is QCIHDUCCXZHPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-3-6-19-14-21-16(2)13-23(25(33)34)30-24(21)32(19)15-17-9-11-18(12-10-17)20-7-4-5-8-22(20)31-37(35,36)26(27,28)29/h4-5,7-14,31H,3,6,15H2,1-2H3,(H,33,34).
What are the key properties of 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 531.56 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 54220619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).