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

C18H12ClFN4O3 — CID 151988411

IUPAC4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid
SMILESNC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H12ClFN4O3/c19-11-2-1-3-12(20)15(11)13-8-14(16(17(21)25)24-23-13)22-10-6-4-9(5-7-10)18(26)27/h1-8H,(H2,21,25)(H,22,23)(H,26,27)
InChIKeyUEDNSXYQCHGJIB-UHFFFAOYSA-N
MW386.77 g/mol
LogP3.48
Rot. Bonds5

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

4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid (PubChem CID 151988411) has the molecular formula C18H12ClFN4O3 and a molecular weight of 386.77 g/mol. Its IUPAC name is 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid
PubChem CID151988411
Molecular FormulaC18H12ClFN4O3
Molecular Weight386.77 g/mol
Exact Mass386.06
IUPAC Name4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid
SMILESNC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H12ClFN4O3/c19-11-2-1-3-12(20)15(11)13-8-14(16(17(21)25)24-23-13)22-10-6-4-9(5-7-10)18(26)27/h1-8H,(H2,21,25)(H,22,23)(H,26,27)
InChIKeyUEDNSXYQCHGJIB-UHFFFAOYSA-N
XLogP3.48
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylic acid
CID 175721119
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
4-(2-carbamoyl-3-fluoroanilino)benzoic acid
CID 79513280
4-(2,3-difluoroanilino)benzoic acid
CID 62230863
4-(2-fluoroanilino)benzoic acid
CID 62231206
4-(2,6-dichloroanilino)benzoic acid
CID 65499202
4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid
CID 24937045
2-(2-chloro-6-fluorophenyl)-5-(4-piperidin-1-ylanilino)-1,3-oxazole-4-carboxamide
CID 147644204
4-(2,5-difluoroanilino)benzoic acid
CID 62231203
4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734
4-(2-chloroanilino)-3-fluorobenzoic acid
CID 82304224

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid (CID 151988411) is 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid is NC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid?
The InChIKey is UEDNSXYQCHGJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O3/c19-11-2-1-3-12(20)15(11)13-8-14(16(17(21)25)24-23-13)22-10-6-4-9(5-7-10)18(26)27/h1-8H,(H2,21,25)(H,22,23)(H,26,27).
What are the key properties of 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid?
4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid has a molecular weight of 386.77 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 151988411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).