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

C29H32F3N3O3S — CID 118282318

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

(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282318) has the molecular formula C29H32F3N3O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 118282318
• Molecular Formula: C29H32F3N3O3S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.21
• IUPAC Name: (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
• InChI: InChI=1S/C29H32F3N3O3S/c1-5-39(37,38)24-12-8-20(9-13-24)15-34-28(36)22-14-25-19(4)35(27(18(2)3)26(25)33-16-22)17-21-6-10-23(11-7-21)29(30,31)32/h6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,34,36)/t19-,27+/m1/s1
• InChIKey: WTCAAPUABVDGPL-WINIVTDRSA-N
• XLogP: 6.10
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282318) is (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.

What is the InChIKey of (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is WTCAAPUABVDGPL-WINIVTDRSA-N. The full InChI is InChI=1S/C29H32F3N3O3S/c1-5-39(37,38)24-12-8-20(9-13-24)15-34-28(36)22-14-25-19(4)35(27(18(2)3)26(25)33-16-22)17-21-6-10-23(11-7-21)29(30,31)32/h6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,34,36)/t19-,27+/m1/s1.

What are the key properties of (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).