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

C27H26F3N3O4S — CID 54050893

IUPAC2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCCCCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H26F3N3O4S/c1-3-4-7-20-15-22-17(2)14-24(26(34)35)31-25(22)33(20)16-18-10-12-19(13-11-18)21-8-5-6-9-23(21)32-38(36,37)27(28,29)30/h5-6,8-15,32H,3-4,7,16H2,1-2H3,(H,34,35)
InChIKeyLSUFUZQFOSWRLE-UHFFFAOYSA-N
MW545.58 g/mol
LogP6.36
Rot. Bonds9

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

2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 54050893) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID54050893
Molecular FormulaC27H26F3N3O4S
Molecular Weight545.58 g/mol
Exact Mass545.16
IUPAC Name2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCCCCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H26F3N3O4S/c1-3-4-7-20-15-22-17(2)14-24(26(34)35)31-25(22)33(20)16-18-10-12-19(13-11-18)21-8-5-6-9-23(21)32-38(36,37)27(28,29)30/h5-6,8-15,32H,3-4,7,16H2,1-2H3,(H,34,35)
InChIKeyLSUFUZQFOSWRLE-UHFFFAOYSA-N
XLogP6.36
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 54050893) is 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid is CCCCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is LSUFUZQFOSWRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c1-3-4-7-20-15-22-17(2)14-24(26(34)35)31-25(22)33(20)16-18-10-12-19(13-11-18)21-8-5-6-9-23(21)32-38(36,37)27(28,29)30/h5-6,8-15,32H,3-4,7,16H2,1-2H3,(H,34,35).
What are the key properties of 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 545.58 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 54050893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).