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

C24H22F5N9O3 — CID 118640360

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

N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640360) has the molecular formula C24H22F5N9O3 and a molecular weight of 579.49 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118640360
• Molecular Formula: C24H22F5N9O3
• Molecular Weight: 579.49 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3ncccc3F)nn2)nn1
• InChI: InChI=1S/C24H22F5N9O3/c25-17-6-5-16(41-24(27,28)29)10-15(17)11-22(39)32-21-14-38(36-34-21)9-2-1-8-37-13-20(33-35-37)23(40)31-12-19-18(26)4-3-7-30-19/h3-7,10,13-14H,1-2,8-9,11-12H2,(H,31,40)(H,32,39)
• InChIKey: TZZNVHRJHAUSAF-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.49
LogP ≤ 5	3.03
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 N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640360) is N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

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

The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3ncccc3F)nn2)nn1.

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

The InChIKey is TZZNVHRJHAUSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N9O3/c25-17-6-5-16(41-24(27,28)29)10-15(17)11-22(39)32-21-14-38(36-34-21)9-2-1-8-37-13-20(33-35-37)23(40)31-12-19-18(26)4-3-7-30-19/h3-7,10,13-14H,1-2,8-9,11-12H2,(H,31,40)(H,32,39).

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

N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 579.49 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).