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

C17H15ClF3N3O2S — CID 146323292

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

4-(4-aminopent-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide (PubChem CID 146323292) has the molecular formula C17H15ClF3N3O2S and a molecular weight of 417.84 g/mol. Its IUPAC name is 4-(4-aminopent-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-aminopent-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
• PubChem CID: 146323292
• Molecular Formula: C17H15ClF3N3O2S
• Molecular Weight: 417.84 g/mol
• Exact Mass: 417.05
• IUPAC Name: 4-(4-aminopent-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
• SMILES: CC(N)CC#Cc1cc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)sc1Cl
• InChI: InChI=1S/C17H15ClF3N3O2S/c1-9(22)3-2-4-10-5-13(27-15(10)18)16(25)23-11-6-12(19)17(26)24(7-11)8-14(20)21/h5-7,9,14H,3,8,22H2,1H3,(H,23,25)
• InChIKey: HUDCVNZMLDOAAL-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 77.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.84
LogP ≤ 5	3.31
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 4-(4-aminopent-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?

The IUPAC name of 4-(4-aminopent-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide (CID 146323292) is 4-(4-aminopent-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide.

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

The canonical SMILES for 4-(4-aminopent-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide is CC(N)CC#Cc1cc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)sc1Cl.

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

The InChIKey is HUDCVNZMLDOAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2S/c1-9(22)3-2-4-10-5-13(27-15(10)18)16(25)23-11-6-12(19)17(26)24(7-11)8-14(20)21/h5-7,9,14H,3,8,22H2,1H3,(H,23,25).

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

4-(4-aminopent-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide has a molecular weight of 417.84 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminopent-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).