1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide

C25H25F4N9O3 — CID 146527520

About 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide

1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 146527520) has the molecular formula C25H25F4N9O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
• PubChem CID: 146527520
• Molecular Formula: C25H25F4N9O3
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.20
• IUPAC Name: 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
• SMILES: CC(F)(F)Oc1ccc(F)c(CC(=O)Nc2cn(CCCCn3cc(C(=O)NCc4ncccc4F)nn3)nn2)c1
• InChI: InChI=1S/C25H25F4N9O3/c1-25(28,29)41-17-6-7-18(26)16(11-17)12-23(39)32-22-15-38(36-34-22)10-3-2-9-37-14-21(33-35-37)24(40)31-13-20-19(27)5-4-8-30-20/h4-8,11,14-15H,2-3,9-10,12-13H2,1H3,(H,31,40)(H,32,39)
• InChIKey: JEGQOQQVXZARBH-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide (CID 146527520) is 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide is CC(F)(F)Oc1ccc(F)c(CC(=O)Nc2cn(CCCCn3cc(C(=O)NCc4ncccc4F)nn3)nn2)c1.

What is the InChIKey of 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?

The InChIKey is JEGQOQQVXZARBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O3/c1-25(28,29)41-17-6-7-18(26)16(11-17)12-23(39)32-22-15-38(36-34-22)10-3-2-9-37-14-21(33-35-37)24(40)31-13-20-19(27)5-4-8-30-20/h4-8,11,14-15H,2-3,9-10,12-13H2,1H3,(H,31,40)(H,32,39).

What are the key properties of 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?

1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 3.13, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 146527520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).