N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide

C21H18FN5O3 — CID 91893465

IUPACN-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(F)cc4)nn23)cc1OC
InChIInChI=1S/C21H18FN5O3/c1-29-17-9-5-14(11-18(17)30-2)21(28)23-12-20-25-24-19-10-8-16(26-27(19)20)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyKOOSZKIXBQUVKB-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.88
Rot. Bonds6

About N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide

N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 91893465) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID91893465
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC NameN-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(F)cc4)nn23)cc1OC
InChIInChI=1S/C21H18FN5O3/c1-29-17-9-5-14(11-18(17)30-2)21(28)23-12-20-25-24-19-10-8-16(26-27(19)20)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyKOOSZKIXBQUVKB-UHFFFAOYSA-N
XLogP2.88
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide 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-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide (CID 91893465) is N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(F)cc4)nn23)cc1OC.
What is the InChIKey of N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is KOOSZKIXBQUVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-29-17-9-5-14(11-18(17)30-2)21(28)23-12-20-25-24-19-10-8-16(26-27(19)20)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide?
N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 407.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 91893465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).