2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one

C34H33FN6O — CID 155924956

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one (PubChem CID 155924956) has the molecular formula C34H33FN6O and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one
• PubChem CID: 155924956
• Molecular Formula: C34H33FN6O
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one
• SMILES: O=c1c(CCc2ccc(F)cc2)c(C2CCN(Cc3ccccc3-n3cccc3)CC2)[nH]n1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C34H33FN6O/c35-27-14-11-24(12-15-27)13-16-28-32(38-41(33(28)42)34-36-29-8-2-3-9-30(29)37-34)25-17-21-39(22-18-25)23-26-7-1-4-10-31(26)40-19-5-6-20-40/h1-12,14-15,19-20,25,38H,13,16-18,21-23H2,(H,36,37)
• InChIKey: HJMKMTBBIGRNNA-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 74.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one (CID 155924956) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(C2CCN(Cc3ccccc3-n3cccc3)CC2)[nH]n1-c1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one?

The InChIKey is HJMKMTBBIGRNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O/c35-27-14-11-24(12-15-27)13-16-28-32(38-41(33(28)42)34-36-29-8-2-3-9-30(29)37-34)25-17-21-39(22-18-25)23-26-7-1-4-10-31(26)40-19-5-6-20-40/h1-12,14-15,19-20,25,38H,13,16-18,21-23H2,(H,36,37).

What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one?

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one has a molecular weight of 560.68 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 155924956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).