2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid

C18H14F3N3O5 — CID 54751146

IUPAC2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccn2n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)11-4-1-3-10(7-11)9-24-17(29)14(16(28)22-8-13(25)26)15(27)12-5-2-6-23(12)24/h1-7,27H,8-9H2,(H,22,28)(H,25,26)
InChIKeyZMNIEIIKQOGQPR-UHFFFAOYSA-N
MW409.32 g/mol
LogP1.69
Rot. Bonds5

About 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid (PubChem CID 54751146) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
PubChem CID54751146
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccn2n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)11-4-1-3-10(7-11)9-24-17(29)14(16(28)22-8-13(25)26)15(27)12-5-2-6-23(12)24/h1-7,27H,8-9H2,(H,22,28)(H,25,26)
InChIKeyZMNIEIIKQOGQPR-UHFFFAOYSA-N
XLogP1.69
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-hydroxy-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176825
2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid
CID 87262978
2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179
2-[[4-hydroxy-2-oxo-1-(2,2,2-trifluoroethoxy)quinoline-3-carbonyl]amino]acetic acid
CID 118451781
2-[[3-(trifluoromethyl)phenyl]methoxyamino]acetic acid
CID 141259351
2-[[1-[(3-chlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747846
N-(4-acetamidophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 26843705
N-(2,6-dimethylphenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 7598829
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
2-[(2-benzyl-5-hydroxy-6-methyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 54749146
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685209

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid (CID 54751146) is 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cccn2n(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The InChIKey is ZMNIEIIKQOGQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c19-18(20,21)11-4-1-3-10(7-11)9-24-17(29)14(16(28)22-8-13(25)26)15(27)12-5-2-6-23(12)24/h1-7,27H,8-9H2,(H,22,28)(H,25,26).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid has a molecular weight of 409.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54751146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).