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

C27H35F2N3O3S — CID 118282329

IUPAC(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(F)(F)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C27H35F2N3O3S/c1-4-36(34,35)23-7-5-19(6-8-23)14-31-26(33)21-13-22-17-32(25(18(2)3)24(22)30-15-21)16-20-9-11-27(28,29)12-10-20/h5-8,13,15,18,20,25H,4,9-12,14,16-17H2,1-3H3,(H,31,33)/t25-/m0/s1
InChIKeyKOQZSYUHYOLDLD-VWLOTQADSA-N
MW519.66 g/mol
LogP5.14
Rot. Bonds8

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

(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282329) has the molecular formula C27H35F2N3O3S and a molecular weight of 519.66 g/mol. Its IUPAC name is (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282329
Molecular FormulaC27H35F2N3O3S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(F)(F)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C27H35F2N3O3S/c1-4-36(34,35)23-7-5-19(6-8-23)14-31-26(33)21-13-22-17-32(25(18(2)3)24(22)30-15-21)16-20-9-11-27(28,29)12-10-20/h5-8,13,15,18,20,25H,4,9-12,14,16-17H2,1-3H3,(H,31,33)/t25-/m0/s1
InChIKeyKOQZSYUHYOLDLD-VWLOTQADSA-N
XLogP5.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-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)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282329) is (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(F)(F)CC2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is KOQZSYUHYOLDLD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35F2N3O3S/c1-4-36(34,35)23-7-5-19(6-8-23)14-31-26(33)21-13-22-17-32(25(18(2)3)24(22)30-15-21)16-20-9-11-27(28,29)12-10-20/h5-8,13,15,18,20,25H,4,9-12,14,16-17H2,1-3H3,(H,31,33)/t25-/m0/s1.
What are the key properties of (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 519.66 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).