2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide

C25H21FN6O3 — CID 25064930

IUPAC2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(C(=O)N(C)C)c(F)c5)nn34)ccnc2c1
InChIInChI=1S/C25H21FN6O3/c1-31(2)25(33)17-6-4-15(12-19(17)26)20-8-9-23-28-29-24(32(23)30-20)14-35-22-10-11-27-21-13-16(34-3)5-7-18(21)22/h4-13H,14H2,1-3H3
InChIKeyLMMSTOHZCCAHDP-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.77
Rot. Bonds6

About 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide

2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide (PubChem CID 25064930) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide
PubChem CID25064930
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(C(=O)N(C)C)c(F)c5)nn34)ccnc2c1
InChIInChI=1S/C25H21FN6O3/c1-31(2)25(33)17-6-4-15(12-19(17)26)20-8-9-23-28-29-24(32(23)30-20)14-35-22-10-11-27-21-13-16(34-3)5-7-18(21)22/h4-13H,14H2,1-3H3
InChIKeyLMMSTOHZCCAHDP-UHFFFAOYSA-N
XLogP3.77
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide (CID 25064930) is 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide is COc1ccc2c(OCc3nnc4ccc(-c5ccc(C(=O)N(C)C)c(F)c5)nn34)ccnc2c1.
What is the InChIKey of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide?
The InChIKey is LMMSTOHZCCAHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-31(2)25(33)17-6-4-15(12-19(17)26)20-8-9-23-28-29-24(32(23)30-20)14-35-22-10-11-27-21-13-16(34-3)5-7-18(21)22/h4-13H,14H2,1-3H3.
What are the key properties of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide?
2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 472.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25064930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).