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

C17H15F3N4O5 — CID 123493329

IUPAC2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESCC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3ccc(C(F)(F)F)cc3n21
InChIInChI=1S/C17H15F3N4O5/c1-7(2)23-16(29)12(15(28)21-6-11(25)26)13(27)14-22-9-4-3-8(17(18,19)20)5-10(9)24(14)23/h3-5,7,27H,6H2,1-2H3,(H,21,28)(H,25,26)
InChIKeyVRTDJAWVTJVGQZ-UHFFFAOYSA-N
MW412.32 g/mol
LogP1.77
Rot. Bonds4

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

2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (PubChem CID 123493329) has the molecular formula C17H15F3N4O5 and a molecular weight of 412.32 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
PubChem CID123493329
Molecular FormulaC17H15F3N4O5
Molecular Weight412.32 g/mol
Exact Mass412.10
IUPAC Name2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESCC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3ccc(C(F)(F)F)cc3n21
InChIInChI=1S/C17H15F3N4O5/c1-7(2)23-16(29)12(15(28)21-6-11(25)26)13(27)14-22-9-4-3-8(17(18,19)20)5-10(9)24(14)23/h3-5,7,27H,6H2,1-2H3,(H,21,28)(H,25,26)
InChIKeyVRTDJAWVTJVGQZ-UHFFFAOYSA-N
XLogP1.77
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (CID 123493329) is 2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is CC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3ccc(C(F)(F)F)cc3n21.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The InChIKey is VRTDJAWVTJVGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O5/c1-7(2)23-16(29)12(15(28)21-6-11(25)26)13(27)14-22-9-4-3-8(17(18,19)20)5-10(9)24(14)23/h3-5,7,27H,6H2,1-2H3,(H,21,28)(H,25,26).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid has a molecular weight of 412.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-propan-2-yl-8-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123493329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).