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

C27H34F3N3O5S — CID 121290676

IUPAC(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-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)[C@@H]3CO)cc1
InChIInChI=1S/C27H34F3N3O5S/c1-2-39(37,38)22-9-5-18(6-10-22)23(15-34)32-26(36)19-11-20-14-33(24(16-35)25(20)31-12-19)13-17-3-7-21(8-4-17)27(28,29)30/h5-6,9-12,17,21,23-24,34-35H,2-4,7-8,13-16H2,1H3,(H,32,36)/t17?,21?,23-,24+/m0/s1
InChIKeyZXVZCOMEQJNJTR-CEWDLFEGSA-N
MW569.65 g/mol
LogP3.56
Rot. Bonds9

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

(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121290676) has the molecular formula C27H34F3N3O5S and a molecular weight of 569.65 g/mol. Its IUPAC name is (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID121290676
Molecular FormulaC27H34F3N3O5S
Molecular Weight569.65 g/mol
Exact Mass569.22
IUPAC Name(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-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)[C@@H]3CO)cc1
InChIInChI=1S/C27H34F3N3O5S/c1-2-39(37,38)22-9-5-18(6-10-22)23(15-34)32-26(36)19-11-20-14-33(24(16-35)25(20)31-12-19)13-17-3-7-21(8-4-17)27(28,29)30/h5-6,9-12,17,21,23-24,34-35H,2-4,7-8,13-16H2,1H3,(H,32,36)/t17?,21?,23-,24+/m0/s1
InChIKeyZXVZCOMEQJNJTR-CEWDLFEGSA-N
XLogP3.56
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-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 (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121290676) is (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-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)[C@@H]3CO)cc1.
What is the InChIKey of (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is ZXVZCOMEQJNJTR-CEWDLFEGSA-N. The full InChI is InChI=1S/C27H34F3N3O5S/c1-2-39(37,38)22-9-5-18(6-10-22)23(15-34)32-26(36)19-11-20-14-33(24(16-35)25(20)31-12-19)13-17-3-7-21(8-4-17)27(28,29)30/h5-6,9-12,17,21,23-24,34-35H,2-4,7-8,13-16H2,1H3,(H,32,36)/t17?,21?,23-,24+/m0/s1.
What are the key properties of (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 569.65 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121290676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).