1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide

C24H27N7O2 — CID 157170216

IUPAC1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cn(CCCCc3cc4c(nn3)CC(C3CC3)=C4)nn2)ccn1
InChIInChI=1S/C24H27N7O2/c1-33-23-10-16(7-8-25-23)14-26-24(32)22-15-31(30-29-22)9-3-2-4-20-12-19-11-18(17-5-6-17)13-21(19)28-27-20/h7-8,10-12,15,17H,2-6,9,13-14H2,1H3,(H,26,32)
InChIKeyANJKLEGAFCKMEW-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.77
Rot. Bonds10

About 1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide

1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 157170216) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID157170216
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cn(CCCCc3cc4c(nn3)CC(C3CC3)=C4)nn2)ccn1
InChIInChI=1S/C24H27N7O2/c1-33-23-10-16(7-8-25-23)14-26-24(32)22-15-31(30-29-22)9-3-2-4-20-12-19-11-18(17-5-6-17)13-21(19)28-27-20/h7-8,10-12,15,17H,2-6,9,13-14H2,1H3,(H,26,32)
InChIKeyANJKLEGAFCKMEW-UHFFFAOYSA-N
XLogP2.77
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
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-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide (CID 157170216) is 1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide is COc1cc(CNC(=O)c2cn(CCCCc3cc4c(nn3)CC(C3CC3)=C4)nn2)ccn1.
What is the InChIKey of 1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is ANJKLEGAFCKMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-33-23-10-16(7-8-25-23)14-26-24(32)22-15-31(30-29-22)9-3-2-4-20-12-19-11-18(17-5-6-17)13-21(19)28-27-20/h7-8,10-12,15,17H,2-6,9,13-14H2,1H3,(H,26,32).
What are the key properties of 1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 157170216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).