1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide

C29H34F3N3O4S — CID 145253642

IUPAC1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2cnc3c(c2)cc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C29H34F3N3O4S/c1-2-40(38,39)25-11-5-19(6-12-25)26(17-36)34-28(37)21-14-20-15-24(35(23-9-10-23)27(20)33-16-21)13-18-3-7-22(8-4-18)29(30,31)32/h5-6,11-12,14-16,18,22-23,26,36H,2-4,7-10,13,17H2,1H3,(H,34,37)
InChIKeyYNDKPESMLXHPTG-UHFFFAOYSA-N
MW577.67 g/mol
LogP5.54
Rot. Bonds9

About 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide

1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 145253642) has the molecular formula C29H34F3N3O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID145253642
Molecular FormulaC29H34F3N3O4S
Molecular Weight577.67 g/mol
Exact Mass577.22
IUPAC Name1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2cnc3c(c2)cc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C29H34F3N3O4S/c1-2-40(38,39)25-11-5-19(6-12-25)26(17-36)34-28(37)21-14-20-15-24(35(23-9-10-23)27(20)33-16-21)13-18-3-7-22(8-4-18)29(30,31)32/h5-6,11-12,14-16,18,22-23,26,36H,2-4,7-10,13,17H2,1H3,(H,34,37)
InChIKeyYNDKPESMLXHPTG-UHFFFAOYSA-N
XLogP5.54
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide (CID 145253642) is 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2cnc3c(c2)cc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is YNDKPESMLXHPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O4S/c1-2-40(38,39)25-11-5-19(6-12-25)26(17-36)34-28(37)21-14-20-15-24(35(23-9-10-23)27(20)33-16-21)13-18-3-7-22(8-4-18)29(30,31)32/h5-6,11-12,14-16,18,22-23,26,36H,2-4,7-10,13,17H2,1H3,(H,34,37).
What are the key properties of 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 577.67 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 145253642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).