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

C26H32F3N3O4S — CID 140713998

IUPAC2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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)C3)cc1
InChIInChI=1S/C26H32F3N3O4S/c1-2-37(35,36)20-9-5-17(6-10-20)22(15-33)24-21(25(30)34)11-18-13-32(14-23(18)31-24)12-16-3-7-19(8-4-16)26(27,28)29/h5-6,9-11,16,19,22,33H,2-4,7-8,12-15H2,1H3,(H2,30,34)/t16?,19?,22-/m1/s1
InChIKeyQWGBELOCLBITMF-ORWMALAUSA-N
MW539.62 g/mol
LogP3.78
Rot. Bonds8

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

2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 140713998) has the molecular formula C26H32F3N3O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID140713998
Molecular FormulaC26H32F3N3O4S
Molecular Weight539.62 g/mol
Exact Mass539.21
IUPAC Name2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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)C3)cc1
InChIInChI=1S/C26H32F3N3O4S/c1-2-37(35,36)20-9-5-17(6-10-20)22(15-33)24-21(25(30)34)11-18-13-32(14-23(18)31-24)12-16-3-7-19(8-4-16)26(27,28)29/h5-6,9-11,16,19,22,33H,2-4,7-8,12-15H2,1H3,(H2,30,34)/t16?,19?,22-/m1/s1
InChIKeyQWGBELOCLBITMF-ORWMALAUSA-N
XLogP3.78
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 140713998) is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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]-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]-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)C3)cc1.
What is the InChIKey of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is QWGBELOCLBITMF-ORWMALAUSA-N. The full InChI is InChI=1S/C26H32F3N3O4S/c1-2-37(35,36)20-9-5-17(6-10-20)22(15-33)24-21(25(30)34)11-18-13-32(14-23(18)31-24)12-16-3-7-19(8-4-16)26(27,28)29/h5-6,9-11,16,19,22,33H,2-4,7-8,12-15H2,1H3,(H2,30,34)/t16?,19?,22-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 3.78, 8 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]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 140713998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).