2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid

C20H14ClF2N3O5 — CID 54739138

IUPAC2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(-c2cc(F)cc(F)c2)nn(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H14ClF2N3O5/c21-14-4-2-1-3-10(14)9-26-20(31)16(19(30)24-8-15(27)28)18(29)17(25-26)11-5-12(22)7-13(23)6-11/h1-7,29H,8-9H2,(H,24,30)(H,27,28)
InChIKeyHXTBLOTWPWBPDA-UHFFFAOYSA-N
MW449.80 g/mol
LogP2.41
Rot. Bonds6

About 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid

2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739138) has the molecular formula C20H14ClF2N3O5 and a molecular weight of 449.80 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739138
Molecular FormulaC20H14ClF2N3O5
Molecular Weight449.80 g/mol
Exact Mass449.06
IUPAC Name2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(-c2cc(F)cc(F)c2)nn(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H14ClF2N3O5/c21-14-4-2-1-3-10(14)9-26-20(31)16(19(30)24-8-15(27)28)18(29)17(25-26)11-5-12(22)7-13(23)6-11/h1-7,29H,8-9H2,(H,24,30)(H,27,28)
InChIKeyHXTBLOTWPWBPDA-UHFFFAOYSA-N
XLogP2.41
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.80
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 135914602
2-[[6-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739149
2-[[6-(4-chlorophenyl)-5-hydroxy-3-oxo-2-[(4-phenylphenyl)methyl]pyridazine-4-carbonyl]amino]acetic acid
CID 54739155
2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739156
2-[(2-benzyl-5-hydroxy-6-methyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 54749146
2-[[1-[(2-chlorophenyl)methyl]-2-(2-chloro-6-phenylphenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928889
2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(pyridin-4-ylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid
CID 58238073
2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928891
ethyl 2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 68812088
4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 54739230
(4-chlorophenyl)methanamine;2-[[1-[(2-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylcarbamoyl]-4,6-dihydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid
CID 67105909
2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928996

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid (CID 54739138) is 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c(-c2cc(F)cc(F)c2)nn(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is HXTBLOTWPWBPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O5/c21-14-4-2-1-3-10(14)9-26-20(31)16(19(30)24-8-15(27)28)18(29)17(25-26)11-5-12(22)7-13(23)6-11/h1-7,29H,8-9H2,(H,24,30)(H,27,28).
What are the key properties of 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 449.80 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).