3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one

C27H18BrF5N6O2 — CID 118215076

About 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one

3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one (PubChem CID 118215076) has the molecular formula C27H18BrF5N6O2 and a molecular weight of 633.38 g/mol. Its IUPAC name is 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one
• PubChem CID: 118215076
• Molecular Formula: C27H18BrF5N6O2
• Molecular Weight: 633.38 g/mol
• Exact Mass: 632.06
• IUPAC Name: 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one
• SMILES: O=C(c1nn(-c2cc(F)c(F)c(F)c2)c(-c2cccnc2)c1Br)N1CCC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC1
• InChI: InChI=1S/C27H18BrF5N6O2/c28-20-23(36-39(24(20)13-2-1-7-34-12-13)15-10-17(30)21(32)18(31)11-15)26(40)37-8-5-14(6-9-37)38-25-19(35-27(38)41)4-3-16(29)22(25)33/h1-4,7,10-12,14H,5-6,8-9H2,(H,35,41)
• InChIKey: IFEITTVRIWOATK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 88.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.38
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one (CID 118215076) is 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one is O=C(c1nn(-c2cc(F)c(F)c(F)c2)c(-c2cccnc2)c1Br)N1CCC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC1.

What is the InChIKey of 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one?

The InChIKey is IFEITTVRIWOATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrF5N6O2/c28-20-23(36-39(24(20)13-2-1-7-34-12-13)15-10-17(30)21(32)18(31)11-15)26(40)37-8-5-14(6-9-37)38-25-19(35-27(38)41)4-3-16(29)22(25)33/h1-4,7,10-12,14H,5-6,8-9H2,(H,35,41).

What are the key properties of 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one?

3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one has a molecular weight of 633.38 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one is sourced from PubChem (CID 118215076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).