1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

C24H25ClFN9O2 — CID 118646342

IUPAC1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4cc(Cl)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C24H25ClFN9O2/c1-16-4-5-17(12-27-16)13-28-24(37)21-14-34(32-30-21)8-2-3-9-35-15-22(31-33-35)29-23(36)11-18-10-19(25)6-7-20(18)26/h4-7,10,12,14-15H,2-3,8-9,11,13H2,1H3,(H,28,37)(H,29,36)
InChIKeyGOGWJNHDRCIWNM-UHFFFAOYSA-N
MW525.98 g/mol
LogP2.96
Rot. Bonds11

About 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118646342) has the molecular formula C24H25ClFN9O2 and a molecular weight of 525.98 g/mol. Its IUPAC name is 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118646342
Molecular FormulaC24H25ClFN9O2
Molecular Weight525.98 g/mol
Exact Mass525.18
IUPAC Name1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4cc(Cl)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C24H25ClFN9O2/c1-16-4-5-17(12-27-16)13-28-24(37)21-14-34(32-30-21)8-2-3-9-35-15-22(31-33-35)29-23(36)11-18-10-19(25)6-7-20(18)26/h4-7,10,12,14-15H,2-3,8-9,11,13H2,1H3,(H,28,37)(H,29,36)
InChIKeyGOGWJNHDRCIWNM-UHFFFAOYSA-N
XLogP2.96
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.98
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 118646342) is 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4cc(Cl)ccc4F)nn3)nn2)cn1.
What is the InChIKey of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is GOGWJNHDRCIWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN9O2/c1-16-4-5-17(12-27-16)13-28-24(37)21-14-34(32-30-21)8-2-3-9-35-15-22(31-33-35)29-23(36)11-18-10-19(25)6-7-20(18)26/h4-7,10,12,14-15H,2-3,8-9,11,13H2,1H3,(H,28,37)(H,29,36).
What are the key properties of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 525.98 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).