1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

C25H29F2N9O3 — CID 144993163

About 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 144993163) has the molecular formula C25H29F2N9O3 and a molecular weight of 541.56 g/mol. Its IUPAC name is 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
• PubChem CID: 144993163
• Molecular Formula: C25H29F2N9O3
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.24
• IUPAC Name: 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
• SMILES: [H]/N=C(/C(=O)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3ccc(C)nc3)nn2)c(=O)c1F)N1CCCC1
• InChI: InChI=1S/C25H29F2N9O3/c1-16-4-5-17(12-29-16)13-30-23(37)20-15-36(33-32-20)14-18(26)6-10-35-11-7-19(21(27)25(35)39)31-24(38)22(28)34-8-2-3-9-34/h4-5,7,11-12,15,18,28H,2-3,6,8-10,13-14H2,1H3,(H,30,37)(H,31,38)/b28-22-
• InChIKey: ZLTFKEIDGGYOSC-SLMZUGIISA-N
• XLogP: 1.65
• TPSA: 150.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 144993163) is 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is [H]/N=C(/C(=O)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3ccc(C)nc3)nn2)c(=O)c1F)N1CCCC1.

What is the InChIKey of 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

The InChIKey is ZLTFKEIDGGYOSC-SLMZUGIISA-N. The full InChI is InChI=1S/C25H29F2N9O3/c1-16-4-5-17(12-29-16)13-30-23(37)20-15-36(33-32-20)14-18(26)6-10-35-11-7-19(21(27)25(35)39)31-24(38)22(28)34-8-2-3-9-34/h4-5,7,11-12,15,18,28H,2-3,6,8-10,13-14H2,1H3,(H,30,37)(H,31,38)/b28-22-.

What are the key properties of 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 144993163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).