6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid

C20H15ClFN3O3 — CID 175721119

IUPAC6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid
SMILESO=C(O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(C2COC2)cc1
InChIInChI=1S/C20H15ClFN3O3/c21-14-2-1-3-15(22)18(14)16-8-17(19(20(26)27)25-24-16)23-13-6-4-11(5-7-13)12-9-28-10-12/h1-8,12H,9-10H2,(H,23,24)(H,26,27)
InChIKeyJOGSSDWHKNOQSN-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.49
Rot. Bonds5

About 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid

6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid (PubChem CID 175721119) has the molecular formula C20H15ClFN3O3 and a molecular weight of 399.81 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid
PubChem CID175721119
Molecular FormulaC20H15ClFN3O3
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Name6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid
SMILESO=C(O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(C2COC2)cc1
InChIInChI=1S/C20H15ClFN3O3/c21-14-2-1-3-15(22)18(14)16-8-17(19(20(26)27)25-24-16)23-13-6-4-11(5-7-13)12-9-28-10-12/h1-8,12H,9-10H2,(H,23,24)(H,26,27)
InChIKeyJOGSSDWHKNOQSN-UHFFFAOYSA-N
XLogP4.49
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid
CID 151988411
6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid
CID 175721133
6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide
CID 163811469
6-chloro-4-[3-fluoro-2-methyl-4-(oxan-4-yl)anilino]pyridazine-3-carboxylic acid
CID 175721024
methyl 6-(2,6-difluorophenyl)-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridazine-3-carboxylate
CID 151960591
6-(2,6-difluorophenyl)-4-[[3-fluoro-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridazine-3-carboxylic acid
CID 152535877
2-(2-chloro-6-fluorophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953761
2-(2-chloro-6-fluorophenyl)-5-(4-piperidin-1-ylanilino)-1,3-oxazole-4-carboxamide
CID 147644204
methyl 6-(2,6-difluorophenyl)-4-[[3-fluoro-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate
CID 150548145
1-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]ethanone
CID 14814686
5-(2-chloroanilino)-2-fluorobenzoic acid
CID 82536969
5-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 63356026

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid (CID 175721119) is 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid is O=C(O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(C2COC2)cc1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid?
The InChIKey is JOGSSDWHKNOQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3/c21-14-2-1-3-15(22)18(14)16-8-17(19(20(26)27)25-24-16)23-13-6-4-11(5-7-13)12-9-28-10-12/h1-8,12H,9-10H2,(H,23,24)(H,26,27).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid?
6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid has a molecular weight of 399.81 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175721119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).