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

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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).