[4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone

C31H28F6N4O4 — CID 140846219

About [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone

[4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone (PubChem CID 140846219) has the molecular formula C31H28F6N4O4 and a molecular weight of 634.58 g/mol. Its IUPAC name is [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone.

Molecular Properties

• Compound Name: [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
• PubChem CID: 140846219
• Molecular Formula: C31H28F6N4O4
• Molecular Weight: 634.58 g/mol
• Exact Mass: 634.20
• IUPAC Name: [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
• SMILES: [C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)C5CC(O)(C(F)(F)F)C5)CC4(C)C)oc23)CC(F)(F)C1
• InChI: InChI=1S/C31H28F6N4O4/c1-27(2)16-40(25(42)18-12-29(44,13-18)31(35,36)37)8-9-41(27)26(43)23-11-22-24(45-23)20(28(38-3)14-30(33,34)15-28)10-21(39-22)17-4-6-19(32)7-5-17/h4-7,10-11,18,44H,8-9,12-16H2,1-2H3
• InChIKey: CPZXAHPEADIIEX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 91.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.58
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

The IUPAC name of [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone (CID 140846219) is [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone.

What is the SMILES notation for [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

The canonical SMILES for [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone is [C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)C5CC(O)(C(F)(F)F)C5)CC4(C)C)oc23)CC(F)(F)C1.

What is the InChIKey of [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

The InChIKey is CPZXAHPEADIIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N4O4/c1-27(2)16-40(25(42)18-12-29(44,13-18)31(35,36)37)8-9-41(27)26(43)23-11-22-24(45-23)20(28(38-3)14-30(33,34)15-28)10-21(39-22)17-4-6-19(32)7-5-17/h4-7,10-11,18,44H,8-9,12-16H2,1-2H3.

What are the key properties of [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

[4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone has a molecular weight of 634.58 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone is sourced from PubChem (CID 140846219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).