5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide

C19H16ClF3N2O3S — CID 146323182

About 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide (PubChem CID 146323182) has the molecular formula C19H16ClF3N2O3S and a molecular weight of 444.86 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide
• PubChem CID: 146323182
• Molecular Formula: C19H16ClF3N2O3S
• Molecular Weight: 444.86 g/mol
• Exact Mass: 444.05
• IUPAC Name: 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CC2CC(CO)C2)c(Cl)s1
• InChI: InChI=1S/C19H16ClF3N2O3S/c20-17-12(2-1-10-3-11(4-10)9-26)5-15(29-17)18(27)24-13-6-14(21)19(28)25(7-13)8-16(22)23/h5-7,10-11,16,26H,3-4,8-9H2,(H,24,27)
• InChIKey: XNBZKTSFJPHIIH-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.86
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide (CID 146323182) is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide is O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CC2CC(CO)C2)c(Cl)s1.

What is the InChIKey of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide?

The InChIKey is XNBZKTSFJPHIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3S/c20-17-12(2-1-10-3-11(4-10)9-26)5-15(29-17)18(27)24-13-6-14(21)19(28)25(7-13)8-16(22)23/h5-7,10-11,16,26H,3-4,8-9H2,(H,24,27).

What are the key properties of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide?

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide has a molecular weight of 444.86 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).