1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C26H27FN8O2 — CID 118640469

IUPAC1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cc(F)ccc4C)ccn3)nn2)nn1
InChIInChI=1S/C26H27FN8O2/c1-17-6-7-19(27)14-22(17)18-10-11-29-21(13-18)15-25(36)30-24-9-8-20(31-33-24)5-3-4-12-35-16-23(32-34-35)26(37)28-2/h6-11,13-14,16H,3-5,12,15H2,1-2H3,(H,28,37)(H,30,33,36)
InChIKeyCDTSUGVZIQXOGU-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.14
Rot. Bonds10

About 1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640469) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640469
Molecular FormulaC26H27FN8O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC Name1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cc(F)ccc4C)ccn3)nn2)nn1
InChIInChI=1S/C26H27FN8O2/c1-17-6-7-19(27)14-22(17)18-10-11-29-21(13-18)15-25(36)30-24-9-8-20(31-33-24)5-3-4-12-35-16-23(32-34-35)26(37)28-2/h6-11,13-14,16H,3-5,12,15H2,1-2H3,(H,28,37)(H,30,33,36)
InChIKeyCDTSUGVZIQXOGU-UHFFFAOYSA-N
XLogP3.14
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640469) is 1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cc(F)ccc4C)ccn3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is CDTSUGVZIQXOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-17-6-7-19(27)14-22(17)18-10-11-29-21(13-18)15-25(36)30-24-9-8-20(31-33-24)5-3-4-12-35-16-23(32-34-35)26(37)28-2/h6-11,13-14,16H,3-5,12,15H2,1-2H3,(H,28,37)(H,30,33,36).
What are the key properties of 1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[4-(5-fluoro-2-methylphenyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).