5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile

C28H19F4N7O2 — CID 118215119

About 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile

5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile (PubChem CID 118215119) has the molecular formula C28H19F4N7O2 and a molecular weight of 561.50 g/mol. Its IUPAC name is 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile
• PubChem CID: 118215119
• Molecular Formula: C28H19F4N7O2
• Molecular Weight: 561.50 g/mol
• Exact Mass: 561.15
• IUPAC Name: 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile
• SMILES: N#Cc1c(F)ccc2[nH]c(=O)n(C3CCN(C(=O)c4cc(-c5cccnc5)n(-c5cc(F)c(F)c(F)c5)n4)CC3)c12
• InChI: InChI=1S/C28H19F4N7O2/c29-19-3-4-22-26(18(19)13-33)38(28(41)35-22)16-5-8-37(9-6-16)27(40)23-12-24(15-2-1-7-34-14-15)39(36-23)17-10-20(30)25(32)21(31)11-17/h1-4,7,10-12,14,16H,5-6,8-9H2,(H,35,41)
• InChIKey: XVLJOINTSYOWBN-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.50
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile?

The IUPAC name of 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile (CID 118215119) is 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile.

What is the SMILES notation for 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile?

The canonical SMILES for 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile is N#Cc1c(F)ccc2[nH]c(=O)n(C3CCN(C(=O)c4cc(-c5cccnc5)n(-c5cc(F)c(F)c(F)c5)n4)CC3)c12.

What is the InChIKey of 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile?

The InChIKey is XVLJOINTSYOWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4N7O2/c29-19-3-4-22-26(18(19)13-33)38(28(41)35-22)16-5-8-37(9-6-16)27(40)23-12-24(15-2-1-7-34-14-15)39(36-23)17-10-20(30)25(32)21(31)11-17/h1-4,7,10-12,14,16H,5-6,8-9H2,(H,35,41).

What are the key properties of 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile?

5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile has a molecular weight of 561.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-oxo-3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 118215119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).