4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide

C31H36FN5O4S — CID 160504403

About 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide

4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide (PubChem CID 160504403) has the molecular formula C31H36FN5O4S and a molecular weight of 593.73 g/mol. Its IUPAC name is 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide
• PubChem CID: 160504403
• Molecular Formula: C31H36FN5O4S
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.25
• IUPAC Name: 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide
• SMILES: CC(C)S(=O)(=O)CCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(F)c(C4CCCC4)c2)n3C)ccn1
• InChI: InChI=1S/C31H36FN5O4S/c1-20(2)42(39,40)16-6-14-34-30(38)28-19-24(13-15-33-28)41-23-10-12-29-27(18-23)36-31(37(29)3)35-22-9-11-26(32)25(17-22)21-7-4-5-8-21/h9-13,15,17-21H,4-8,14,16H2,1-3H3,(H,34,38)(H,35,36)
• InChIKey: QSEWKKVKSQGNBL-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide?

The IUPAC name of 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide (CID 160504403) is 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide is CC(C)S(=O)(=O)CCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(F)c(C4CCCC4)c2)n3C)ccn1.

What is the InChIKey of 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide?

The InChIKey is QSEWKKVKSQGNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O4S/c1-20(2)42(39,40)16-6-14-34-30(38)28-19-24(13-15-33-28)41-23-10-12-29-27(18-23)36-31(37(29)3)35-22-9-11-26(32)25(17-22)21-7-4-5-8-21/h9-13,15,17-21H,4-8,14,16H2,1-3H3,(H,34,38)(H,35,36).

What are the key properties of 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide?

4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide has a molecular weight of 593.73 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 160504403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).