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

C27H34F3N3O4S — CID 135301471

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

N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 135301471) has the molecular formula C27H34F3N3O4S and a molecular weight of 553.65 g/mol. Its IUPAC name is N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 135301471
• Molecular Formula: C27H34F3N3O4S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-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)C3)cc1
• InChI: InChI=1S/C27H34F3N3O4S/c1-3-38(36,37)23-10-8-21(9-11-23)26(2,17-34)32-25(35)19-12-20-15-33(16-24(20)31-13-19)14-18-4-6-22(7-5-18)27(28,29)30/h8-13,18,22,34H,3-7,14-17H2,1-2H3,(H,32,35)
• InChIKey: YKYLSVXUQXLSHB-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 135301471) is N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-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)C3)cc1.

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

The InChIKey is YKYLSVXUQXLSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O4S/c1-3-38(36,37)23-10-8-21(9-11-23)26(2,17-34)32-25(35)19-12-20-15-33(16-24(20)31-13-19)14-18-4-6-22(7-5-18)27(28,29)30/h8-13,18,22,34H,3-7,14-17H2,1-2H3,(H,32,35).

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

N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 135301471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).