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

C22H12ClF3N4O3S — CID 146323146

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

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[2-(1,3-oxazol-2-yl)-4-pyridinyl]ethynyl]thiophene-2-carboxamide (PubChem CID 146323146) has the molecular formula C22H12ClF3N4O3S and a molecular weight of 504.88 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[2-(1,3-oxazol-2-yl)-4-pyridinyl]ethynyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[2-(1,3-oxazol-2-yl)-4-pyridinyl]ethynyl]thiophene-2-carboxamide
• PubChem CID: 146323146
• Molecular Formula: C22H12ClF3N4O3S
• Molecular Weight: 504.88 g/mol
• Exact Mass: 504.03
• IUPAC Name: 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[2-(1,3-oxazol-2-yl)-4-pyridinyl]ethynyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#Cc2ccnc(-c3ncco3)c2)c(Cl)s1
• InChI: InChI=1S/C22H12ClF3N4O3S/c23-19-13(2-1-12-3-4-27-16(7-12)21-28-5-6-33-21)8-17(34-19)20(31)29-14-9-15(24)22(32)30(10-14)11-18(25)26/h3-10,18H,11H2,(H,29,31)
• InChIKey: UNBZLIHKKFYNFX-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.88
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-(1,3-oxazol-2-yl)-4-pyridinyl]ethynyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[2-(1,3-oxazol-2-yl)-4-pyridinyl]ethynyl]thiophene-2-carboxamide (CID 146323146) is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[2-(1,3-oxazol-2-yl)-4-pyridinyl]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-[2-(1,3-oxazol-2-yl)-4-pyridinyl]ethynyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[2-(1,3-oxazol-2-yl)-4-pyridinyl]ethynyl]thiophene-2-carboxamide is O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#Cc2ccnc(-c3ncco3)c2)c(Cl)s1.

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

The InChIKey is UNBZLIHKKFYNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N4O3S/c23-19-13(2-1-12-3-4-27-16(7-12)21-28-5-6-33-21)8-17(34-19)20(31)29-14-9-15(24)22(32)30(10-14)11-18(25)26/h3-10,18H,11H2,(H,29,31).

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

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[2-(1,3-oxazol-2-yl)-4-pyridinyl]ethynyl]thiophene-2-carboxamide has a molecular weight of 504.88 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-(1,3-oxazol-2-yl)-4-pyridinyl]ethynyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).