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

C16H13ClF3N3O2S — CID 146323288

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

5-(3-aminobut-1-ynyl)-4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide (PubChem CID 146323288) has the molecular formula C16H13ClF3N3O2S and a molecular weight of 403.81 g/mol. Its IUPAC name is 5-(3-aminobut-1-ynyl)-4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-aminobut-1-ynyl)-4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
• PubChem CID: 146323288
• Molecular Formula: C16H13ClF3N3O2S
• Molecular Weight: 403.81 g/mol
• Exact Mass: 403.04
• IUPAC Name: 5-(3-aminobut-1-ynyl)-4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
• SMILES: CC(N)C#Cc1sc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)cc1Cl
• InChI: InChI=1S/C16H13ClF3N3O2S/c1-8(21)2-3-12-10(17)5-13(26-12)15(24)22-9-4-11(18)16(25)23(6-9)7-14(19)20/h4-6,8,14H,7,21H2,1H3,(H,22,24)
• InChIKey: HXKLLFPVBQGVFF-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 77.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.81
LogP ≤ 5	2.92
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-(3-aminobut-1-ynyl)-4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?

The IUPAC name of 5-(3-aminobut-1-ynyl)-4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide (CID 146323288) is 5-(3-aminobut-1-ynyl)-4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-(3-aminobut-1-ynyl)-4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide is CC(N)C#Cc1sc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)cc1Cl.

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

The InChIKey is HXKLLFPVBQGVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2S/c1-8(21)2-3-12-10(17)5-13(26-12)15(24)22-9-4-11(18)16(25)23(6-9)7-14(19)20/h4-6,8,14H,7,21H2,1H3,(H,22,24).

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

5-(3-aminobut-1-ynyl)-4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide has a molecular weight of 403.81 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminobut-1-ynyl)-4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).