6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid

C25H25ClFN3O4 — CID 175721133

IUPAC6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C(C)(C)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nnc2C(=O)O)cc1
InChIInChI=1S/C25H25ClFN3O4/c1-24(2,3)34-23(33)25(4,5)14-9-11-15(12-10-14)28-19-13-18(29-30-21(19)22(31)32)20-16(26)7-6-8-17(20)27/h6-13H,1-5H3,(H,28,29)(H,31,32)
InChIKeyMERYLQMSXRBQRS-UHFFFAOYSA-N
MW485.94 g/mol
LogP6.00
Rot. Bonds6

About 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid

6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid (PubChem CID 175721133) has the molecular formula C25H25ClFN3O4 and a molecular weight of 485.94 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid
PubChem CID175721133
Molecular FormulaC25H25ClFN3O4
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C(C)(C)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nnc2C(=O)O)cc1
InChIInChI=1S/C25H25ClFN3O4/c1-24(2,3)34-23(33)25(4,5)14-9-11-15(12-10-14)28-19-13-18(29-30-21(19)22(31)32)20-16(26)7-6-8-17(20)27/h6-13H,1-5H3,(H,28,29)(H,31,32)
InChIKeyMERYLQMSXRBQRS-UHFFFAOYSA-N
XLogP6.00
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid with MolForge

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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-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid
CID 175721119
6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid
CID 175721246
methyl 6-(2,6-difluorophenyl)-4-[[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]amino]pyridazine-3-carboxylate
CID 151078838
6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide
CID 163811469
methyl 6-(2,6-difluorophenyl)-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridazine-3-carboxylate
CID 151960591
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984759
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
methyl 6-(2,6-difluorophenyl)-4-[[3-fluoro-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate
CID 150548145
1-(2-chloro-6-fluorophenyl)-3-[4-(6-methoxypyridazin-3-yl)phenyl]urea
CID 43991272
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820713

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid?
The IUPAC name of 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) is 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid is CC(C)(C)OC(=O)C(C)(C)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nnc2C(=O)O)cc1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid?
The InChIKey is MERYLQMSXRBQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4/c1-24(2,3)34-23(33)25(4,5)14-9-11-15(12-10-14)28-19-13-18(29-30-21(19)22(31)32)20-16(26)7-6-8-17(20)27/h6-13H,1-5H3,(H,28,29)(H,31,32).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid?
6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid has a molecular weight of 485.94 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175721133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).