6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C24H11ClF7N3OS — CID 143213601

About 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 143213601) has the molecular formula C24H11ClF7N3OS and a molecular weight of 557.88 g/mol. Its IUPAC name is 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 143213601
• Molecular Formula: C24H11ClF7N3OS
• Molecular Weight: 557.88 g/mol
• Exact Mass: 557.02
• IUPAC Name: 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(N(F)F)c(Cl)c3)s2)n(Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C24H11ClF7N3OS/c25-17-7-12(2-4-19(17)35(31)32)21-5-6-22(37-21)20-9-16(24(28,29)30)15(10-33)23(36)34(20)11-13-1-3-14(26)8-18(13)27/h1-9H,11H2
• InChIKey: WYCYXXXZLPQUEW-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 49.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.88
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 143213601) is 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(N(F)F)c(Cl)c3)s2)n(Cc2ccc(F)cc2F)c1=O.

What is the InChIKey of 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is WYCYXXXZLPQUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11ClF7N3OS/c25-17-7-12(2-4-19(17)35(31)32)21-5-6-22(37-21)20-9-16(24(28,29)30)15(10-33)23(36)34(20)11-13-1-3-14(26)8-18(13)27/h1-9H,11H2.

What are the key properties of 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 557.88 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 143213601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).