2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one

C₂₈H₂₆FN₇O₂ — CID 155924954

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one (PubChem CID 155924954) has the molecular formula C₂₈H₂₆FN₇O₂ and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one
• PubChem CID: 155924954
• Molecular Formula: C₂₈H₂₆FN₇O₂
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one
• SMILES: O=C(c1cnccn1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H26FN7O2/c29-20-8-5-18(6-9-20)7-10-21-25(19-11-15-35(16-12-19)27(38)24-17-30-13-14-31-24)34-36(26(21)37)28-32-22-3-1-2-4-23(22)33-28/h1-6,8-9,13-14,17,19,34H,7,10-12,15-16H2,(H,32,33)
• InChIKey: KAXCHYLQAMMTGV-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one (CID 155924954) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)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-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one is O=C(c1cnccn1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.

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

The InChIKey is KAXCHYLQAMMTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c29-20-8-5-18(6-9-20)7-10-21-25(19-11-15-35(16-12-19)27(38)24-17-30-13-14-31-24)34-36(26(21)37)28-32-22-3-1-2-4-23(22)33-28/h1-6,8-9,13-14,17,19,34H,7,10-12,15-16H2,(H,32,33).

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

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one has a molecular weight of 511.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 155924954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155924954 — identifiers, structure, computed properties (public domain)

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