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

C30H40F3N3O4S — CID 121290667

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

(7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121290667) has the molecular formula C30H40F3N3O4S and a molecular weight of 595.73 g/mol. Its IUPAC name is (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 121290667
• Molecular Formula: C30H40F3N3O4S
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.27
• IUPAC Name: (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(C(C)(CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@@H]3C(C)C)cc1
• InChI: InChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-10-23(11-13-25)29(4,18-37)35-28(38)21-14-22-17-36(27(19(2)3)26(22)34-15-21)16-20-6-8-24(9-7-20)30(31,32)33/h10-15,19-20,24,27,37H,5-9,16-18H2,1-4H3,(H,35,38)/t20?,24?,27-,29?/m1/s1
• InChIKey: ASOWBFOOHAQPPL-YZAUGADPSA-N
• XLogP: 5.39
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121290667) is (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(C(C)(CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@@H]3C(C)C)cc1.

What is the InChIKey of (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is ASOWBFOOHAQPPL-YZAUGADPSA-N. The full InChI is InChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-10-23(11-13-25)29(4,18-37)35-28(38)21-14-22-17-36(27(19(2)3)26(22)34-15-21)16-20-6-8-24(9-7-20)30(31,32)33/h10-15,19-20,24,27,37H,5-9,16-18H2,1-4H3,(H,35,38)/t20?,24?,27-,29?/m1/s1.

What are the key properties of (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

(7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-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 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121290667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).