1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one

C37H32F3N3O2S — CID 147973625

About 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one

1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one (PubChem CID 147973625) has the molecular formula C37H32F3N3O2S and a molecular weight of 639.74 g/mol. Its IUPAC name is 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one
• PubChem CID: 147973625
• Molecular Formula: C37H32F3N3O2S
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.22
• IUPAC Name: 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one
• SMILES: Nc1ccc(C2CC2C(=O)CCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1
• InChI: InChI=1S/C37H32F3N3O2S/c38-28-8-5-23(6-9-28)31-19-26(22-1-3-24(4-2-22)36(46)43-15-13-37(39,40)14-16-43)17-27-18-29(45-35(27)31)10-11-33(44)32-20-30(32)25-7-12-34(41)42-21-25/h1-9,12,17-19,21,30,32H,10-11,13-16,20H2,(H2,41,42)
• InChIKey: IRVOGPWETBZTGE-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 72.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one?

The IUPAC name of 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one (CID 147973625) is 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one.

What is the SMILES notation for 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one?

The canonical SMILES for 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one is Nc1ccc(C2CC2C(=O)CCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1.

What is the InChIKey of 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one?

The InChIKey is IRVOGPWETBZTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N3O2S/c38-28-8-5-23(6-9-28)31-19-26(22-1-3-24(4-2-22)36(46)43-15-13-37(39,40)14-16-43)17-27-18-29(45-35(27)31)10-11-33(44)32-20-30(32)25-7-12-34(41)42-21-25/h1-9,12,17-19,21,30,32H,10-11,13-16,20H2,(H2,41,42).

What are the key properties of 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one?

1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one has a molecular weight of 639.74 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one is sourced from PubChem (CID 147973625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).