1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

C26H25FN8O — CID 118620800

IUPAC1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CCCCc3cc4cc(-c5ccccc5F)[nH]c4nn3)nn2)cn1
InChIInChI=1S/C26H25FN8O/c1-17-9-10-18(14-28-17)15-29-26(36)24-16-35(34-32-24)11-5-4-6-20-12-19-13-23(30-25(19)33-31-20)21-7-2-3-8-22(21)27/h2-3,7-10,12-14,16H,4-6,11,15H2,1H3,(H,29,36)(H,30,33)
InChIKeyZVMKGMHBEHVEOQ-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.01
Rot. Bonds9

About 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118620800) has the molecular formula C26H25FN8O and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118620800
Molecular FormulaC26H25FN8O
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CCCCc3cc4cc(-c5ccccc5F)[nH]c4nn3)nn2)cn1
InChIInChI=1S/C26H25FN8O/c1-17-9-10-18(14-28-17)15-29-26(36)24-16-35(34-32-24)11-5-4-6-20-12-19-13-23(30-25(19)33-31-20)21-7-2-3-8-22(21)27/h2-3,7-10,12-14,16H,4-6,11,15H2,1H3,(H,29,36)(H,30,33)
InChIKeyZVMKGMHBEHVEOQ-UHFFFAOYSA-N
XLogP4.01
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.01
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-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 118620800) is 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCCCc3cc4cc(-c5ccccc5F)[nH]c4nn3)nn2)cn1.
What is the InChIKey of 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is ZVMKGMHBEHVEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O/c1-17-9-10-18(14-28-17)15-29-26(36)24-16-35(34-32-24)11-5-4-6-20-12-19-13-23(30-25(19)33-31-20)21-7-2-3-8-22(21)27/h2-3,7-10,12-14,16H,4-6,11,15H2,1H3,(H,29,36)(H,30,33).
What are the key properties of 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 484.54 g/mol, XLogP of 4.01, 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-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118620800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).