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

C24H25F3N8O2 — CID 118620731

IUPAC1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2cc3cc(C4CNC4)[nH]c3nn2)nn1
InChIInChI=1S/C24H25F3N8O2/c25-24(26,27)37-19-6-3-4-15(8-19)11-29-23(36)21-14-35(34-32-21)7-2-1-5-18-9-16-10-20(17-12-28-13-17)30-22(16)33-31-18/h3-4,6,8-10,14,17,28H,1-2,5,7,11-13H2,(H,29,36)(H,30,33)
InChIKeyLAQYVEDUNKWOOO-UHFFFAOYSA-N
MW514.51 g/mol
LogP3.09
Rot. Bonds10

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

1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118620731) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118620731
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2cc3cc(C4CNC4)[nH]c3nn2)nn1
InChIInChI=1S/C24H25F3N8O2/c25-24(26,27)37-19-6-3-4-15(8-19)11-29-23(36)21-14-35(34-32-21)7-2-1-5-18-9-16-10-20(17-12-28-13-17)30-22(16)33-31-18/h3-4,6,8-10,14,17,28H,1-2,5,7,11-13H2,(H,29,36)(H,30,33)
InChIKeyLAQYVEDUNKWOOO-UHFFFAOYSA-N
XLogP3.09
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.09
H-Bond Donors ≤ 53
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-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118620731) is 1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2cc3cc(C4CNC4)[nH]c3nn2)nn1.
What is the InChIKey of 1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is LAQYVEDUNKWOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c25-24(26,27)37-19-6-3-4-15(8-19)11-29-23(36)21-14-35(34-32-21)7-2-1-5-18-9-16-10-20(17-12-28-13-17)30-22(16)33-31-18/h3-4,6,8-10,14,17,28H,1-2,5,7,11-13H2,(H,29,36)(H,30,33).
What are the key properties of 1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118620731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).