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

C17H14ClF3N4O5 — CID 123503890

IUPAC2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESCC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3c(C(F)(F)F)cc(Cl)cc3n21
InChIInChI=1S/C17H14ClF3N4O5/c1-6(2)24-16(30)11(15(29)22-5-10(26)27)13(28)14-23-12-8(17(19,20)21)3-7(18)4-9(12)25(14)24/h3-4,6,28H,5H2,1-2H3,(H,22,29)(H,26,27)
InChIKeyIMBKZQXCCRYIHB-UHFFFAOYSA-N
MW446.77 g/mol
LogP2.42
Rot. Bonds4

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

2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (PubChem CID 123503890) has the molecular formula C17H14ClF3N4O5 and a molecular weight of 446.77 g/mol. Its IUPAC name is 2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
PubChem CID123503890
Molecular FormulaC17H14ClF3N4O5
Molecular Weight446.77 g/mol
Exact Mass446.06
IUPAC Name2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESCC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3c(C(F)(F)F)cc(Cl)cc3n21
InChIInChI=1S/C17H14ClF3N4O5/c1-6(2)24-16(30)11(15(29)22-5-10(26)27)13(28)14-23-12-8(17(19,20)21)3-7(18)4-9(12)25(14)24/h3-4,6,28H,5H2,1-2H3,(H,22,29)(H,26,27)
InChIKeyIMBKZQXCCRYIHB-UHFFFAOYSA-N
XLogP2.42
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 52.42
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-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (CID 123503890) is 2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is CC(C)n1c(=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-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The InChIKey is IMBKZQXCCRYIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O5/c1-6(2)24-16(30)11(15(29)22-5-10(26)27)13(28)14-23-12-8(17(19,20)21)3-7(18)4-9(12)25(14)24/h3-4,6,28H,5H2,1-2H3,(H,22,29)(H,26,27).
What are the key properties of 2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
2-[[8-chloro-4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid has a molecular weight of 446.77 g/mol, XLogP of 2.42, 4 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-2-oxo-1-propan-2-yl-6-(trifluoromethyl)pyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123503890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).