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

C58H62F6N6O7S2 — CID 158903519

IUPAC1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC=C(C)Cn1c(Cc2ccc(C(F)(F)F)cc2)cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)cnc21.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)cc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C29H34F3N3O4S.C29H28F3N3O3S/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;1-4-39(37,38)26-11-7-21(8-12-26)16-34-28(36)23-14-22-15-25(35(18-19(2)3)27(22)33-17-23)13-20-5-9-24(10-6-20)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);5-12,14-15,17H,2,4,13,16,18H2,1,3H3,(H,34,36)/t18?,22?,26-;/m0./s1
InChIKeyJFTAWJNOZVFBGM-YRLAEBOTSA-N
MW1133.29 g/mol
LogP11.48
Rot. Bonds18

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

1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 158903519) has the molecular formula C58H62F6N6O7S2 and a molecular weight of 1133.29 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID158903519
Molecular FormulaC58H62F6N6O7S2
Molecular Weight1133.29 g/mol
Exact Mass1132.40
IUPAC Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC=C(C)Cn1c(Cc2ccc(C(F)(F)F)cc2)cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)cnc21.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)cc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C29H34F3N3O4S.C29H28F3N3O3S/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;1-4-39(37,38)26-11-7-21(8-12-26)16-34-28(36)23-14-22-15-25(35(18-19(2)3)27(22)33-17-23)13-20-5-9-24(10-6-20)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);5-12,14-15,17H,2,4,13,16,18H2,1,3H3,(H,34,36)/t18?,22?,26-;/m0./s1
InChIKeyJFTAWJNOZVFBGM-YRLAEBOTSA-N
XLogP11.48
TPSA182.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.29
LogP ≤ 511.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide (CID 158903519) is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide is C=C(C)Cn1c(Cc2ccc(C(F)(F)F)cc2)cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)cnc21.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)cc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is JFTAWJNOZVFBGM-YRLAEBOTSA-N. The full InChI is InChI=1S/C29H34F3N3O4S.C29H28F3N3O3S/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;1-4-39(37,38)26-11-7-21(8-12-26)16-34-28(36)23-14-22-15-25(35(18-19(2)3)27(22)33-17-23)13-20-5-9-24(10-6-20)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);5-12,14-15,17H,2,4,13,16,18H2,1,3H3,(H,34,36)/t18?,22?,26-;/m0./s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 1133.29 g/mol, XLogP of 11.48, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 158903519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).