2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid

C19H14ClFN4O3 — CID 151585643

IUPAC2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid
SMILESNC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H14ClFN4O3/c20-12-2-1-3-13(21)17(12)14-9-15(18(19(22)28)25-24-14)23-11-6-4-10(5-7-11)8-16(26)27/h1-7,9H,8H2,(H2,22,28)(H,23,24)(H,26,27)
InChIKeyQHKWIMVQTWBWKA-UHFFFAOYSA-N
MW400.80 g/mol
LogP3.41
Rot. Bonds6

About 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid

2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid (PubChem CID 151585643) has the molecular formula C19H14ClFN4O3 and a molecular weight of 400.80 g/mol. Its IUPAC name is 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid
PubChem CID151585643
Molecular FormulaC19H14ClFN4O3
Molecular Weight400.80 g/mol
Exact Mass400.07
IUPAC Name2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid
SMILESNC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H14ClFN4O3/c20-12-2-1-3-13(21)17(12)14-9-15(18(19(22)28)25-24-14)23-11-6-4-10(5-7-11)8-16(26)27/h1-7,9H,8H2,(H2,22,28)(H,23,24)(H,26,27)
InChIKeyQHKWIMVQTWBWKA-UHFFFAOYSA-N
XLogP3.41
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylate
CID 149886557
4-[[3-Carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid
CID 149978591
2-[4-[[3-Carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid
CID 149983761
Tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate
CID 150780104
3-[[3-Carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid
CID 151520559
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate
CID 151946866
4-[[3-Carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid
CID 151988411
2-[4-[[3-Carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]-2-methylpropanoic acid
CID 152299109
Tert-butyl 2-[4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]phenyl]-2-methylpropanoate
CID 153524289
6-(2-Chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazine-1-carbonyl)anilino]pyridazine-3-carboxamide
CID 153524295
Tert-butyl 2-[4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]phenyl]acetate
CID 153524302
Tert-butyl 2-[2-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetate
CID 153524317

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid (CID 151585643) is 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid is NC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid?
The InChIKey is QHKWIMVQTWBWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O3/c20-12-2-1-3-13(21)17(12)14-9-15(18(19(22)28)25-24-14)23-11-6-4-10(5-7-11)8-16(26)27/h1-7,9H,8H2,(H2,22,28)(H,23,24)(H,26,27).
What are the key properties of 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid?
2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid has a molecular weight of 400.80 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 151585643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).