N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

C34H32F2N4O4S — CID 86629486

About N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 86629486) has the molecular formula C34H32F2N4O4S and a molecular weight of 630.72 g/mol. Its IUPAC name is N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 86629486
• Molecular Formula: C34H32F2N4O4S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.21
• IUPAC Name: N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• SMILES: Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=[S@](=O)(CCCN3CCCC(F)(F)C3)c3ccccc3)c2)c1
• InChI: InChI=1S/C34H32F2N4O4S/c1-25-14-18-44-31(25)33(42)38-29-9-5-8-26(21-29)12-13-27-20-28(23-37-22-27)32(41)39-45(43,30-10-3-2-4-11-30)19-7-17-40-16-6-15-34(35,36)24-40/h2-5,8-11,14,18,20-23H,6-7,15-17,19,24H2,1H3,(H,38,42)/t45-/m0/s1
• InChIKey: VTQWOBGPTNPRCC-GWHBCOKCSA-N
• XLogP: 6.42
• TPSA: 104.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 86629486) is N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=[S@](=O)(CCCN3CCCC(F)(F)C3)c3ccccc3)c2)c1.

What is the InChIKey of N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The InChIKey is VTQWOBGPTNPRCC-GWHBCOKCSA-N. The full InChI is InChI=1S/C34H32F2N4O4S/c1-25-14-18-44-31(25)33(42)38-29-9-5-8-26(21-29)12-13-27-20-28(23-37-22-27)32(41)39-45(43,30-10-3-2-4-11-30)19-7-17-40-16-6-15-34(35,36)24-40/h2-5,8-11,14,18,20-23H,6-7,15-17,19,24H2,1H3,(H,38,42)/t45-/m0/s1.

What are the key properties of N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 630.72 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,3-difluoropiperidin-1-yl)propyl-oxo-phenyl-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 86629486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).