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

C28H26F2N8O — CID 118620896

IUPACN-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(C2CC2)ccn1)c1cn(CC(F)CCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1
InChIInChI=1S/C28H26F2N8O/c29-20(7-8-21-12-19-13-25(33-27(19)36-34-21)23-3-1-2-4-24(23)30)15-38-16-26(35-37-38)28(39)32-14-22-11-18(9-10-31-22)17-5-6-17/h1-4,9-13,16-17,20H,5-8,14-15H2,(H,32,39)(H,33,36)
InChIKeyAGBLSPVXHOODFC-UHFFFAOYSA-N
MW528.57 g/mol
LogP4.53
Rot. Bonds10

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

N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118620896) has the molecular formula C28H26F2N8O and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118620896
Molecular FormulaC28H26F2N8O
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC NameN-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(C2CC2)ccn1)c1cn(CC(F)CCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1
InChIInChI=1S/C28H26F2N8O/c29-20(7-8-21-12-19-13-25(33-27(19)36-34-21)23-3-1-2-4-24(23)30)15-38-16-26(35-37-38)28(39)32-14-22-11-18(9-10-31-22)17-5-6-17/h1-4,9-13,16-17,20H,5-8,14-15H2,(H,32,39)(H,33,36)
InChIKeyAGBLSPVXHOODFC-UHFFFAOYSA-N
XLogP4.53
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118620896) is N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide is O=C(NCc1cc(C2CC2)ccn1)c1cn(CC(F)CCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1.
What is the InChIKey of N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is AGBLSPVXHOODFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O/c29-20(7-8-21-12-19-13-25(33-27(19)36-34-21)23-3-1-2-4-24(23)30)15-38-16-26(35-37-38)28(39)32-14-22-11-18(9-10-31-22)17-5-6-17/h1-4,9-13,16-17,20H,5-8,14-15H2,(H,32,39)(H,33,36).
What are the key properties of N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 528.57 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118620896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).