N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

C27H35F3N4O3S — CID 71117203

About N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71117203) has the molecular formula C27H35F3N4O3S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 71117203
• Molecular Formula: C27H35F3N4O3S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.24
• IUPAC Name: N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: Cn1c(=O)n(CC(C)(C)C)c2ccc(C3CCC(C)(C)C(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)C3)nc21
• InChI: InChI=1S/C27H35F3N4O3S/c1-25(2,3)16-34-21-12-11-20(31-23(21)33(6)24(34)35)17-13-14-26(4,5)22(15-17)32-38(36,37)19-9-7-18(8-10-19)27(28,29)30/h7-12,17,22,32H,13-16H2,1-6H3
• InChIKey: XEZDPJJQZQUTAT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (CID 71117203) is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is Cn1c(=O)n(CC(C)(C)C)c2ccc(C3CCC(C)(C)C(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)C3)nc21.

What is the InChIKey of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is XEZDPJJQZQUTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O3S/c1-25(2,3)16-34-21-12-11-20(31-23(21)33(6)24(34)35)17-13-14-26(4,5)22(15-17)32-38(36,37)19-9-7-18(8-10-19)27(28,29)30/h7-12,17,22,32H,13-16H2,1-6H3.

What are the key properties of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?

N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 552.66 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71117203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).