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

C30H40F3N3O4S — CID 121290637

IUPAC(7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)[C@H](C)O)cc1
InChIInChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-8-21(9-13-25)26(19(4)37)35-29(38)22-14-23-17-36(28(18(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33/h8-9,12-15,18-20,24,26,28,37H,5-7,10-11,16-17H2,1-4H3,(H,35,38)/t19-,20?,24?,26+,28-/m0/s1
InChIKeyPGQJGSLATVTDRA-ZDPUXHGBSA-N
MW595.73 g/mol
LogP5.61
Rot. Bonds9

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

(7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121290637) has the molecular formula C30H40F3N3O4S and a molecular weight of 595.73 g/mol. Its IUPAC name is (7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID121290637
Molecular FormulaC30H40F3N3O4S
Molecular Weight595.73 g/mol
Exact Mass595.27
IUPAC Name(7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)[C@H](C)O)cc1
InChIInChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-8-21(9-13-25)26(19(4)37)35-29(38)22-14-23-17-36(28(18(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33/h8-9,12-15,18-20,24,26,28,37H,5-7,10-11,16-17H2,1-4H3,(H,35,38)/t19-,20?,24?,26+,28-/m0/s1
InChIKeyPGQJGSLATVTDRA-ZDPUXHGBSA-N
XLogP5.61
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121290637) is (7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-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](NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)[C@H](C)O)cc1.
What is the InChIKey of (7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is PGQJGSLATVTDRA-ZDPUXHGBSA-N. The full InChI is InChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-8-21(9-13-25)26(19(4)37)35-29(38)22-14-23-17-36(28(18(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33/h8-9,12-15,18-20,24,26,28,37H,5-7,10-11,16-17H2,1-4H3,(H,35,38)/t19-,20?,24?,26+,28-/m0/s1.
What are the key properties of (7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 595.73 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1S,2S)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121290637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).