2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid

C15H11F3N4O5 — CID 67086762

IUPAC2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3ccc(C(F)(F)F)cc3n21
InChIInChI=1S/C15H11F3N4O5/c1-21-14(27)10(13(26)19-5-9(23)24)11(25)12-20-7-3-2-6(15(16,17)18)4-8(7)22(12)21/h2-4,25H,5H2,1H3,(H,19,26)(H,23,24)
InChIKeyDOISYBVLGGNGGR-UHFFFAOYSA-N
MW384.27 g/mol
LogP0.73
Rot. Bonds3

About 2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (PubChem CID 67086762) has the molecular formula C15H11F3N4O5 and a molecular weight of 384.27 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
PubChem CID67086762
Molecular FormulaC15H11F3N4O5
Molecular Weight384.27 g/mol
Exact Mass384.07
IUPAC Name2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3ccc(C(F)(F)F)cc3n21
InChIInChI=1S/C15H11F3N4O5/c1-21-14(27)10(13(26)19-5-9(23)24)11(25)12-20-7-3-2-6(15(16,17)18)4-8(7)22(12)21/h2-4,25H,5H2,1H3,(H,19,26)(H,23,24)
InChIKeyDOISYBVLGGNGGR-UHFFFAOYSA-N
XLogP0.73
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (CID 67086762) is 2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3ccc(C(F)(F)F)cc3n21.
What is the InChIKey of 2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The InChIKey is DOISYBVLGGNGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O5/c1-21-14(27)10(13(26)19-5-9(23)24)11(25)12-20-7-3-2-6(15(16,17)18)4-8(7)22(12)21/h2-4,25H,5H2,1H3,(H,19,26)(H,23,24).
What are the key properties of 2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid has a molecular weight of 384.27 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 67086762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).