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

C20H18F3N3O5 — CID 67086273

IUPAC2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc3ccc(C(F)(F)F)cc3n2n(C2CCCC2)c1=O
InChIInChI=1S/C20H18F3N3O5/c21-20(22,23)11-6-5-10-7-14-17(29)16(18(30)24-9-15(27)28)19(31)25(12-3-1-2-4-12)26(14)13(10)8-11/h5-8,12,29H,1-4,9H2,(H,24,30)(H,27,28)
InChIKeyNLJDZQSXJVSGED-UHFFFAOYSA-N
MW437.37 g/mol
LogP2.91
Rot. Bonds4

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

2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (PubChem CID 67086273) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is 2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
PubChem CID67086273
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc3ccc(C(F)(F)F)cc3n2n(C2CCCC2)c1=O
InChIInChI=1S/C20H18F3N3O5/c21-20(22,23)11-6-5-10-7-14-17(29)16(18(30)24-9-15(27)28)19(31)25(12-3-1-2-4-12)26(14)13(10)8-11/h5-8,12,29H,1-4,9H2,(H,24,30)(H,27,28)
InChIKeyNLJDZQSXJVSGED-UHFFFAOYSA-N
XLogP2.91
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (CID 67086273) is 2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cc3ccc(C(F)(F)F)cc3n2n(C2CCCC2)c1=O.
What is the InChIKey of 2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The InChIKey is NLJDZQSXJVSGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c21-20(22,23)11-6-5-10-7-14-17(29)16(18(30)24-9-15(27)28)19(31)25(12-3-1-2-4-12)26(14)13(10)8-11/h5-8,12,29H,1-4,9H2,(H,24,30)(H,27,28).
What are the key properties of 2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid has a molecular weight of 437.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 67086273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).