6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide

C25H20F2N4OS — CID 59399456

About 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide

6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide (PubChem CID 59399456) has the molecular formula C25H20F2N4OS and a molecular weight of 462.53 g/mol. Its IUPAC name is 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide
• PubChem CID: 59399456
• Molecular Formula: C25H20F2N4OS
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.13
• IUPAC Name: 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide
• SMILES: CC(C)(c1cccc(C(=O)NSc2ccccc2)n1)c1cccc(-c2ccc(F)nc2F)n1
• InChI: InChI=1S/C25H20F2N4OS/c1-25(2,20-12-6-10-18(28-20)17-14-15-22(26)30-23(17)27)21-13-7-11-19(29-21)24(32)31-33-16-8-4-3-5-9-16/h3-15H,1-2H3,(H,31,32)
• InChIKey: IFGKNFRVCKISFF-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide (CID 59399456) is 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide is CC(C)(c1cccc(C(=O)NSc2ccccc2)n1)c1cccc(-c2ccc(F)nc2F)n1.

What is the InChIKey of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide?

The InChIKey is IFGKNFRVCKISFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4OS/c1-25(2,20-12-6-10-18(28-20)17-14-15-22(26)30-23(17)27)21-13-7-11-19(29-21)24(32)31-33-16-8-4-3-5-9-16/h3-15H,1-2H3,(H,31,32).

What are the key properties of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide?

6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-N-phenylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 59399456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).