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

C18H16F3N3O6 — CID 67086724

IUPAC2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESCC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(OC(F)(F)F)cccc3n21
InChIInChI=1S/C18H16F3N3O6/c1-8(2)23-17(29)14(16(28)22-7-13(25)26)15(27)11-6-9-10(24(11)23)4-3-5-12(9)30-18(19,20)21/h3-6,8,27H,7H2,1-2H3,(H,22,28)(H,25,26)
InChIKeyLBQIRBDTACBAEN-UHFFFAOYSA-N
MW427.34 g/mol
LogP2.25
Rot. Bonds5

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

2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (PubChem CID 67086724) has the molecular formula C18H16F3N3O6 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
PubChem CID67086724
Molecular FormulaC18H16F3N3O6
Molecular Weight427.34 g/mol
Exact Mass427.10
IUPAC Name2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESCC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(OC(F)(F)F)cccc3n21
InChIInChI=1S/C18H16F3N3O6/c1-8(2)23-17(29)14(16(28)22-7-13(25)26)15(27)11-6-9-10(24(11)23)4-3-5-12(9)30-18(19,20)21/h3-6,8,27H,7H2,1-2H3,(H,22,28)(H,25,26)
InChIKeyLBQIRBDTACBAEN-UHFFFAOYSA-N
XLogP2.25
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 52.25
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-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (CID 67086724) is 2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is CC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(OC(F)(F)F)cccc3n21.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The InChIKey is LBQIRBDTACBAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O6/c1-8(2)23-17(29)14(16(28)22-7-13(25)26)15(27)11-6-9-10(24(11)23)4-3-5-12(9)30-18(19,20)21/h3-6,8,27H,7H2,1-2H3,(H,22,28)(H,25,26).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid has a molecular weight of 427.34 g/mol, XLogP of 2.25, 5 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-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 67086724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).