2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide

C26H26F3N5O3S — CID 146256848

About 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide

2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 146256848) has the molecular formula C26H26F3N5O3S and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 146256848
• Molecular Formula: C26H26F3N5O3S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3Cc2cnn(CC(F)(F)F)c2)cc1
• InChI: InChI=1S/C26H26F3N5O3S/c1-2-38(36,37)21-8-3-17(4-9-21)12-30-25(35)20-7-10-23-22(11-20)32-24(19-5-6-19)34(23)15-18-13-31-33(14-18)16-26(27,28)29/h3-4,7-11,13-14,19H,2,5-6,12,15-16H2,1H3,(H,30,35)
• InChIKey: CSAKJHYJSSPCPZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide (CID 146256848) is 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3Cc2cnn(CC(F)(F)F)c2)cc1.

What is the InChIKey of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide?

The InChIKey is CSAKJHYJSSPCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3S/c1-2-38(36,37)21-8-3-17(4-9-21)12-30-25(35)20-7-10-23-22(11-20)32-24(19-5-6-19)34(23)15-18-13-31-33(14-18)16-26(27,28)29/h3-4,7-11,13-14,19H,2,5-6,12,15-16H2,1H3,(H,30,35).

What are the key properties of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide?

2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146256848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).