1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C30H28F3N7O — CID 158026740

IUPAC1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C30H28F3N7O/c31-30(32,33)21-11-9-20(10-12-21)28-24(19-7-8-19)16-26-25(28)15-22(36-37-26)5-2-4-14-40-18-27(38-39-40)29(41)35-17-23-6-1-3-13-34-23/h1,3,6,9-13,15,18-19H,2,4-5,7-8,14,16-17H2,(H,35,41)
InChIKeyFGRPVXIIJGFPRO-UHFFFAOYSA-N
MW559.60 g/mol
LogP5.20
Rot. Bonds10

About 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 158026740) has the molecular formula C30H28F3N7O and a molecular weight of 559.60 g/mol. Its IUPAC name is 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID158026740
Molecular FormulaC30H28F3N7O
Molecular Weight559.60 g/mol
Exact Mass559.23
IUPAC Name1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C30H28F3N7O/c31-30(32,33)21-11-9-20(10-12-21)28-24(19-7-8-19)16-26-25(28)15-22(36-37-26)5-2-4-14-40-18-27(38-39-40)29(41)35-17-23-6-1-3-13-34-23/h1,3,6,9-13,15,18-19H,2,4-5,7-8,14,16-17H2,(H,35,41)
InChIKeyFGRPVXIIJGFPRO-UHFFFAOYSA-N
XLogP5.20
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
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-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 158026740) is 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is O=C(NCc1ccccn1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is FGRPVXIIJGFPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O/c31-30(32,33)21-11-9-20(10-12-21)28-24(19-7-8-19)16-26-25(28)15-22(36-37-26)5-2-4-14-40-18-27(38-39-40)29(41)35-17-23-6-1-3-13-34-23/h1,3,6,9-13,15,18-19H,2,4-5,7-8,14,16-17H2,(H,35,41).
What are the key properties of 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 158026740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).