4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid

C34H35FN6O3 — CID 143452039

About 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid

4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 143452039) has the molecular formula C34H35FN6O3 and a molecular weight of 594.69 g/mol. Its IUPAC name is 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
• PubChem CID: 143452039
• Molecular Formula: C34H35FN6O3
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.28
• IUPAC Name: 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
• SMILES: CC(C)(C)n1ncc(C(=O)Nc2ccc3ncn(CCC4CCN(c5ccc(C(=O)O)cc5)C4)c3c2)c1-c1ccc(F)cc1
• InChI: InChI=1S/C34H35FN6O3/c1-34(2,3)41-31(23-4-8-25(35)9-5-23)28(19-37-41)32(42)38-26-10-13-29-30(18-26)40(21-36-29)17-15-22-14-16-39(20-22)27-11-6-24(7-12-27)33(43)44/h4-13,18-19,21-22H,14-17,20H2,1-3H3,(H,38,42)(H,43,44)
• InChIKey: QWGOULHLQQLKCV-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?

The IUPAC name of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid (CID 143452039) is 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?

The canonical SMILES for 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid is CC(C)(C)n1ncc(C(=O)Nc2ccc3ncn(CCC4CCN(c5ccc(C(=O)O)cc5)C4)c3c2)c1-c1ccc(F)cc1.

What is the InChIKey of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?

The InChIKey is QWGOULHLQQLKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O3/c1-34(2,3)41-31(23-4-8-25(35)9-5-23)28(19-37-41)32(42)38-26-10-13-29-30(18-26)40(21-36-29)17-15-22-14-16-39(20-22)27-11-6-24(7-12-27)33(43)44/h4-13,18-19,21-22H,14-17,20H2,1-3H3,(H,38,42)(H,43,44).

What are the key properties of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?

4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 594.69 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 143452039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).