1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C20H21ClFN7O2 — CID 118640580

IUPAC1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(Cl)c3F)nn2)nn1
InChIInChI=1S/C20H21ClFN7O2/c1-23-20(31)16-12-29(28-26-16)10-3-2-6-14-8-9-17(27-25-14)24-18(30)11-13-5-4-7-15(21)19(13)22/h4-5,7-9,12H,2-3,6,10-11H2,1H3,(H,23,31)(H,24,27,30)
InChIKeyVWXOCGSIBDEZMG-UHFFFAOYSA-N
MW445.89 g/mol
LogP2.42
Rot. Bonds9

About 1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640580) has the molecular formula C20H21ClFN7O2 and a molecular weight of 445.89 g/mol. Its IUPAC name is 1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640580
Molecular FormulaC20H21ClFN7O2
Molecular Weight445.89 g/mol
Exact Mass445.14
IUPAC Name1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(Cl)c3F)nn2)nn1
InChIInChI=1S/C20H21ClFN7O2/c1-23-20(31)16-12-29(28-26-16)10-3-2-6-14-8-9-17(27-25-14)24-18(30)11-13-5-4-7-15(21)19(13)22/h4-5,7-9,12H,2-3,6,10-11H2,1H3,(H,23,31)(H,24,27,30)
InChIKeyVWXOCGSIBDEZMG-UHFFFAOYSA-N
XLogP2.42
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640580) is 1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(Cl)c3F)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is VWXOCGSIBDEZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN7O2/c1-23-20(31)16-12-29(28-26-16)10-3-2-6-14-8-9-17(27-25-14)24-18(30)11-13-5-4-7-15(21)19(13)22/h4-5,7-9,12H,2-3,6,10-11H2,1H3,(H,23,31)(H,24,27,30).
What are the key properties of 1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 445.89 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).