1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate

C26H23F3N6O3S — CID 177235357

About 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate

1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate (PubChem CID 177235357) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate.

Molecular Properties

• Compound Name: 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate
• PubChem CID: 177235357
• Molecular Formula: C26H23F3N6O3S
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.15
• IUPAC Name: 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate
• SMILES: COc1cnc(C(F)F)cc1-c1cc(-n2cccc(F)c2=O)ncc1C(=O)NC(C)S/C(C#CC1CC1)=N\N
• InChI: InChI=1S/C26H23F3N6O3S/c1-14(39-23(34-30)8-7-15-5-6-15)33-25(36)18-12-32-22(35-9-3-4-19(27)26(35)37)11-16(18)17-10-20(24(28)29)31-13-21(17)38-2/h3-4,9-15,24H,5-6,30H2,1-2H3,(H,33,36)/b34-23-
• InChIKey: FBSPTQGXGPTAAP-XSVYLIDLSA-N
• XLogP: 3.87
• TPSA: 124.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate?

The IUPAC name of 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate (CID 177235357) is 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate.

What is the SMILES notation for 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate?

The canonical SMILES for 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate is COc1cnc(C(F)F)cc1-c1cc(-n2cccc(F)c2=O)ncc1C(=O)NC(C)S/C(C#CC1CC1)=N\N.

What is the InChIKey of 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate?

The InChIKey is FBSPTQGXGPTAAP-XSVYLIDLSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-14(39-23(34-30)8-7-15-5-6-15)33-25(36)18-12-32-22(35-9-3-4-19(27)26(35)37)11-16(18)17-10-20(24(28)29)31-13-21(17)38-2/h3-4,9-15,24H,5-6,30H2,1-2H3,(H,33,36)/b34-23-.

What are the key properties of 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate?

1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate has a molecular weight of 556.57 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carbonyl]amino]ethyl (1Z)-N-amino-3-cyclopropylprop-2-ynimidothioate is sourced from PubChem (CID 177235357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).