(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide

C27H33F3N4O4S — CID 118282333

IUPAC(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/C27H33F3N4O4S/c1-4-39(37,38)21-10-9-20(31-14-21)13-33-25(35)18-11-22-23(32-12-18)24(16(2)3)34(26(22)36)15-17-5-7-19(8-6-17)27(28,29)30/h9-12,14,16-17,19,24H,4-8,13,15H2,1-3H3,(H,33,35)/t17?,19?,24-/m0/s1
InChIKeyPSVUUZUVMFGONI-FJDUUPPCSA-N
MW566.65 g/mol
LogP4.72
Rot. Bonds8

About (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282333) has the molecular formula C27H33F3N4O4S and a molecular weight of 566.65 g/mol. Its IUPAC name is (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282333
Molecular FormulaC27H33F3N4O4S
Molecular Weight566.65 g/mol
Exact Mass566.22
IUPAC Name(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/C27H33F3N4O4S/c1-4-39(37,38)21-10-9-20(31-14-21)13-33-25(35)18-11-22-23(32-12-18)24(16(2)3)34(26(22)36)15-17-5-7-19(8-6-17)27(28,29)30/h9-12,14,16-17,19,24H,4-8,13,15H2,1-3H3,(H,33,35)/t17?,19?,24-/m0/s1
InChIKeyPSVUUZUVMFGONI-FJDUUPPCSA-N
XLogP4.72
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Related Compounds

Vtp-43742
CID 118282339
Vimirogant
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CID 76401547
(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290655
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 138671461
Nelutroctiv
CID 137543908
N-(1-(4-fluorobenzyl)piperidin-4-yl)-6-(4-(4-(methylsulfonyl) benzoyl)piperidine-1-carbonyl)nicotinamide
CID 66710713
6-(4-(2,4-difluorobenzoyl) piperidine-1-carbonyl)-N-(1-(4-(methylsulfonyl)benzyl) piperidin-4-yl)nicotinamide
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CID 66710552
6-methyl-N-[(5-methylsulfonylpyridin-2-yl)methyl]-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73296410
1-[(2S)-butan-2-yl]-6-methyl-N-[(5-methylsulfonylpyridin-2-yl)methyl]-4-oxo-5-[2-(trifluoromethyl)pyridin-4-yl]pyridine-3-carboxamide
CID 73296411
6-methyl-N-[(5-methylsulfonylpyridin-2-yl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282333) is (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.
What is the InChIKey of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is PSVUUZUVMFGONI-FJDUUPPCSA-N. The full InChI is InChI=1S/C27H33F3N4O4S/c1-4-39(37,38)21-10-9-20(31-14-21)13-33-25(35)18-11-22-23(32-12-18)24(16(2)3)34(26(22)36)15-17-5-7-19(8-6-17)27(28,29)30/h9-12,14,16-17,19,24H,4-8,13,15H2,1-3H3,(H,33,35)/t17?,19?,24-/m0/s1.
What are the key properties of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).