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

C23H22ClF2N9O2 — CID 118646603

IUPAC1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3ncccc3F)nn2)nn1
InChIInChI=1S/C23H22ClF2N9O2/c24-16-5-6-17(25)15(10-16)11-22(36)29-21-14-35(33-31-21)9-2-1-8-34-13-20(30-32-34)23(37)28-12-19-18(26)4-3-7-27-19/h3-7,10,13-14H,1-2,8-9,11-12H2,(H,28,37)(H,29,36)
InChIKeyTZFQCHSALMLKID-UHFFFAOYSA-N
MW529.94 g/mol
LogP2.79
Rot. Bonds11

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

1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118646603) has the molecular formula C23H22ClF2N9O2 and a molecular weight of 529.94 g/mol. Its IUPAC name is 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118646603
Molecular FormulaC23H22ClF2N9O2
Molecular Weight529.94 g/mol
Exact Mass529.16
IUPAC Name1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3ncccc3F)nn2)nn1
InChIInChI=1S/C23H22ClF2N9O2/c24-16-5-6-17(25)15(10-16)11-22(36)29-21-14-35(33-31-21)9-2-1-8-34-13-20(30-32-34)23(37)28-12-19-18(26)4-3-7-27-19/h3-7,10,13-14H,1-2,8-9,11-12H2,(H,28,37)(H,29,36)
InChIKeyTZFQCHSALMLKID-UHFFFAOYSA-N
XLogP2.79
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.94
LogP ≤ 52.79
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-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide (CID 118646603) is 1-[4-[4-[[2-(5-chloro-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-chloro-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-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide is O=C(Cc1cc(Cl)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3ncccc3F)nn2)nn1.
What is the InChIKey of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is TZFQCHSALMLKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N9O2/c24-16-5-6-17(25)15(10-16)11-22(36)29-21-14-35(33-31-21)9-2-1-8-34-13-20(30-32-34)23(37)28-12-19-18(26)4-3-7-27-19/h3-7,10,13-14H,1-2,8-9,11-12H2,(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-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 529.94 g/mol, XLogP of 2.79, 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-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).