3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid

C18H12F2N4O3 — CID 151520559

IUPAC3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid
SMILESNC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H12F2N4O3/c19-11-5-2-6-12(20)15(11)13-8-14(16(17(21)25)24-23-13)22-10-4-1-3-9(7-10)18(26)27/h1-8H,(H2,21,25)(H,22,23)(H,26,27)
InChIKeyPUJZWRRZEYVNOK-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.96
Rot. Bonds5

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

3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid (PubChem CID 151520559) has the molecular formula C18H12F2N4O3 and a molecular weight of 370.32 g/mol. Its IUPAC name is 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid
PubChem CID151520559
Molecular FormulaC18H12F2N4O3
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid
SMILESNC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H12F2N4O3/c19-11-5-2-6-12(20)15(11)13-8-14(16(17(21)25)24-23-13)22-10-4-1-3-9(7-10)18(26)27/h1-8H,(H2,21,25)(H,22,23)(H,26,27)
InChIKeyPUJZWRRZEYVNOK-UHFFFAOYSA-N
XLogP2.96
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4,5-Difluoro-2-[(6-pyridazin-4-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 169907274
2-[(6-Pyridazin-4-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoic acid
CID 169907325
3-[(5-Methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid
CID 164614305
5-Cyano-2-[[6-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]benzoic acid
CID 69911265
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 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate
CID 149991070
2-[4-[[3-Carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid
CID 151585643
Tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate
CID 151655083
4-[[3-Carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoic acid
CID 151988411
Methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate
CID 152559209
Tert-butyl 2-[4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]phenyl]-2-methylpropanoate
CID 153524289

Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid (CID 151520559) is 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid is NC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid?
The InChIKey is PUJZWRRZEYVNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O3/c19-11-5-2-6-12(20)15(11)13-8-14(16(17(21)25)24-23-13)22-10-4-1-3-9(7-10)18(26)27/h1-8H,(H2,21,25)(H,22,23)(H,26,27).
What are the key properties of 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid?
3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid has a molecular weight of 370.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 151520559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).