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

C15H10ClF3N4O5 — CID 123601381

IUPAC2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3c(C(F)(F)F)cc(Cl)cc3n21
InChIInChI=1S/C15H10ClF3N4O5/c1-22-14(28)9(13(27)20-4-8(24)25)11(26)12-21-10-6(15(17,18)19)2-5(16)3-7(10)23(12)22/h2-3,26H,4H2,1H3,(H,20,27)(H,24,25)
InChIKeyFIIUVFFMEPNAOM-UHFFFAOYSA-N
MW418.72 g/mol
LogP1.38
Rot. Bonds3

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

2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (PubChem CID 123601381) has the molecular formula C15H10ClF3N4O5 and a molecular weight of 418.72 g/mol. Its IUPAC name is 2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
PubChem CID123601381
Molecular FormulaC15H10ClF3N4O5
Molecular Weight418.72 g/mol
Exact Mass418.03
IUPAC Name2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3c(C(F)(F)F)cc(Cl)cc3n21
InChIInChI=1S/C15H10ClF3N4O5/c1-22-14(28)9(13(27)20-4-8(24)25)11(26)12-21-10-6(15(17,18)19)2-5(16)3-7(10)23(12)22/h2-3,26H,4H2,1H3,(H,20,27)(H,24,25)
InChIKeyFIIUVFFMEPNAOM-UHFFFAOYSA-N
XLogP1.38
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (CID 123601381) is 2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3c(C(F)(F)F)cc(Cl)cc3n21.
What is the InChIKey of 2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The InChIKey is FIIUVFFMEPNAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O5/c1-22-14(28)9(13(27)20-4-8(24)25)11(26)12-21-10-6(15(17,18)19)2-5(16)3-7(10)23(12)22/h2-3,26H,4H2,1H3,(H,20,27)(H,24,25).
What are the key properties of 2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid has a molecular weight of 418.72 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-4-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123601381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).