2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C29H38F3N3O4S — CID 140749810

IUPAC2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)c2nc3c(cc2C(N)=O)CN(CC2CCC(C(F)(F)F)CC2)C3C(C)C)cc1
InChIInChI=1S/C29H38F3N3O4S/c1-4-40(38,39)22-11-7-19(8-12-22)24(16-36)26-23(28(33)37)13-20-15-35(27(17(2)3)25(20)34-26)14-18-5-9-21(10-6-18)29(30,31)32/h7-8,11-13,17-18,21,24,27,36H,4-6,9-10,14-16H2,1-3H3,(H2,33,37)/t18?,21?,24-,27?/m1/s1
InChIKeyRYUJKKJEIIGVEQ-RYWYYBMASA-N
MW581.70 g/mol
LogP4.98
Rot. Bonds9

About 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 140749810) has the molecular formula C29H38F3N3O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID140749810
Molecular FormulaC29H38F3N3O4S
Molecular Weight581.70 g/mol
Exact Mass581.25
IUPAC Name2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)c2nc3c(cc2C(N)=O)CN(CC2CCC(C(F)(F)F)CC2)C3C(C)C)cc1
InChIInChI=1S/C29H38F3N3O4S/c1-4-40(38,39)22-11-7-19(8-12-22)24(16-36)26-23(28(33)37)13-20-15-35(27(17(2)3)25(20)34-26)14-18-5-9-21(10-6-18)29(30,31)32/h7-8,11-13,17-18,21,24,27,36H,4-6,9-10,14-16H2,1-3H3,(H2,33,37)/t18?,21?,24-,27?/m1/s1
InChIKeyRYUJKKJEIIGVEQ-RYWYYBMASA-N
XLogP4.98
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 140749810) is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@@H](CO)c2nc3c(cc2C(N)=O)CN(CC2CCC(C(F)(F)F)CC2)C3C(C)C)cc1.
What is the InChIKey of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is RYUJKKJEIIGVEQ-RYWYYBMASA-N. The full InChI is InChI=1S/C29H38F3N3O4S/c1-4-40(38,39)22-11-7-19(8-12-22)24(16-36)26-23(28(33)37)13-20-15-35(27(17(2)3)25(20)34-26)14-18-5-9-21(10-6-18)29(30,31)32/h7-8,11-13,17-18,21,24,27,36H,4-6,9-10,14-16H2,1-3H3,(H2,33,37)/t18?,21?,24-,27?/m1/s1.
What are the key properties of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 581.70 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 140749810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).