4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide

C22H16F2N6OS — CID 59320240

IUPAC4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(C(C)(F)c4ccc5ncsc5c4)n3n2)cc1F
InChIInChI=1S/C22H16F2N6OS/c1-22(24,13-4-6-17-18(10-13)32-11-26-17)21-28-27-19-8-7-16(29-30(19)21)12-3-5-14(15(23)9-12)20(31)25-2/h3-11H,1-2H3,(H,25,31)
InChIKeyPIUNRKNJQQXJKD-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.13
Rot. Bonds4

About 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide

4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide (PubChem CID 59320240) has the molecular formula C22H16F2N6OS and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
PubChem CID59320240
Molecular FormulaC22H16F2N6OS
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Name4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(C(C)(F)c4ccc5ncsc5c4)n3n2)cc1F
InChIInChI=1S/C22H16F2N6OS/c1-22(24,13-4-6-17-18(10-13)32-11-26-17)21-28-27-19-8-7-16(29-30(19)21)12-3-5-14(15(23)9-12)20(31)25-2/h3-11H,1-2H3,(H,25,31)
InChIKeyPIUNRKNJQQXJKD-UHFFFAOYSA-N
XLogP4.13
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide with MolForge

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Related Compounds

2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
CID 24779725
4-[3-[(5,7-difluoroquinolin-6-yl)-fluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
CID 59320298
2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide
CID 166940190
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
CID 122179445
4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
CID 59320375
N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 121036530
6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 59320421
6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid
CID 172509870
5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile
CID 90060733
N-methyl-3-(3-methylimidazo[1,2-b]pyridazin-6-yl)benzamide
CID 156515455
6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 59320399
1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate
CID 66558070

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide (CID 59320240) is 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3nnc(C(C)(F)c4ccc5ncsc5c4)n3n2)cc1F.
What is the InChIKey of 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is PIUNRKNJQQXJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6OS/c1-22(24,13-4-6-17-18(10-13)32-11-26-17)21-28-27-19-8-7-16(29-30(19)21)12-3-5-14(15(23)9-12)20(31)25-2/h3-11H,1-2H3,(H,25,31).
What are the key properties of 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 450.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(1,3-benzothiazol-6-yl)-1-fluoroethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 59320240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).