1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone

C22H16F2N6O2 — CID 88920375

IUPAC1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone
SMILESCC(=O)c1ccc2nnc(Cc3c(F)cc4ncc(-c5c(C)noc5C)cc4c3F)n2n1
InChIInChI=1S/C22H16F2N6O2/c1-10-21(12(3)32-29-10)13-6-15-18(25-9-13)8-16(23)14(22(15)24)7-20-27-26-19-5-4-17(11(2)31)28-30(19)20/h4-6,8-9H,7H2,1-3H3
InChIKeyXMJZQAJJVWSUGX-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.02
Rot. Bonds4

About 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone

1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone (PubChem CID 88920375) has the molecular formula C22H16F2N6O2 and a molecular weight of 434.41 g/mol. Its IUPAC name is 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone
PubChem CID88920375
Molecular FormulaC22H16F2N6O2
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Name1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone
SMILESCC(=O)c1ccc2nnc(Cc3c(F)cc4ncc(-c5c(C)noc5C)cc4c3F)n2n1
InChIInChI=1S/C22H16F2N6O2/c1-10-21(12(3)32-29-10)13-6-15-18(25-9-13)8-16(23)14(22(15)24)7-20-27-26-19-5-4-17(11(2)31)28-30(19)20/h4-6,8-9H,7H2,1-3H3
InChIKeyXMJZQAJJVWSUGX-UHFFFAOYSA-N
XLogP4.02
TPSA99.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone
CID 88920360
N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine
CID 143662605
methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate
CID 137353790
4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2-difluoroethoxy)benzoic acid
CID 160665905
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoroanilino)quinoline-3-carboxamide
CID 70681167
4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylic acid
CID 160526994
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-N-methylpiperidine-1-carboxamide
CID 134344637
3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
CID 159164518
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
CID 159665306
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoroanilino)quinoline-3-carboxylic acid
CID 71450297
[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea
CID 78153620
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 134806025

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone?
The IUPAC name of 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone (CID 88920375) is 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone.
What is the SMILES notation for 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone?
The canonical SMILES for 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone is CC(=O)c1ccc2nnc(Cc3c(F)cc4ncc(-c5c(C)noc5C)cc4c3F)n2n1.
What is the InChIKey of 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone?
The InChIKey is XMJZQAJJVWSUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O2/c1-10-21(12(3)32-29-10)13-6-15-18(25-9-13)8-16(23)14(22(15)24)7-20-27-26-19-5-4-17(11(2)31)28-30(19)20/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone?
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone has a molecular weight of 434.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone is sourced from PubChem (CID 88920375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).