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

C27H31F6N3O4S — CID 121290520

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)C3C(F)(F)F)cc1
InChIInChI=1S/C27H31F6N3O4S/c1-2-41(39,40)21-9-5-17(6-10-21)22(15-37)35-25(38)18-11-19-14-36(24(27(31,32)33)23(19)34-12-18)13-16-3-7-20(8-4-16)26(28,29)30/h5-6,9-12,16,20,22,24,37H,2-4,7-8,13-15H2,1H3,(H,35,38)/t16?,20?,22-,24?/m0/s1
InChIKeyPAEYAORXIAXETF-WDMWHXLGSA-N
MW607.62 g/mol
LogP5.13
Rot. Bonds8

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121290520) has the molecular formula C27H31F6N3O4S and a molecular weight of 607.62 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID121290520
Molecular FormulaC27H31F6N3O4S
Molecular Weight607.62 g/mol
Exact Mass607.19
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)C3C(F)(F)F)cc1
InChIInChI=1S/C27H31F6N3O4S/c1-2-41(39,40)21-9-5-17(6-10-21)22(15-37)35-25(38)18-11-19-14-36(24(27(31,32)33)23(19)34-12-18)13-16-3-7-20(8-4-16)26(28,29)30/h5-6,9-12,16,20,22,24,37H,2-4,7-8,13-15H2,1H3,(H,35,38)/t16?,20?,22-,24?/m0/s1
InChIKeyPAEYAORXIAXETF-WDMWHXLGSA-N
XLogP5.13
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-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 N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121290520) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)C3C(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is PAEYAORXIAXETF-WDMWHXLGSA-N. The full InChI is InChI=1S/C27H31F6N3O4S/c1-2-41(39,40)21-9-5-17(6-10-21)22(15-37)35-25(38)18-11-19-14-36(24(27(31,32)33)23(19)34-12-18)13-16-3-7-20(8-4-16)26(28,29)30/h5-6,9-12,16,20,22,24,37H,2-4,7-8,13-15H2,1H3,(H,35,38)/t16?,20?,22-,24?/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 607.62 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121290520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).