2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid

C18H18F3N3O5 — CID 54739128

IUPAC2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccccc2C(F)(F)F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C18H18F3N3O5/c1-9(2)14-15(27)13(16(28)22-7-12(25)26)17(29)24(23-14)8-10-5-3-4-6-11(10)18(19,20)21/h3-6,9,27H,7-8H2,1-2H3,(H,22,28)(H,25,26)
InChIKeyVPFOQJUBBWBKME-UHFFFAOYSA-N
MW413.35 g/mol
LogP1.95
Rot. Bonds6

About 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid

2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739128) has the molecular formula C18H18F3N3O5 and a molecular weight of 413.35 g/mol. Its IUPAC name is 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739128
Molecular FormulaC18H18F3N3O5
Molecular Weight413.35 g/mol
Exact Mass413.12
IUPAC Name2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccccc2C(F)(F)F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C18H18F3N3O5/c1-9(2)14-15(27)13(16(28)22-7-12(25)26)17(29)24(23-14)8-10-5-3-4-6-11(10)18(19,20)21/h3-6,9,27H,7-8H2,1-2H3,(H,22,28)(H,25,26)
InChIKeyVPFOQJUBBWBKME-UHFFFAOYSA-N
XLogP1.95
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid (CID 54739128) is 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid is CC(C)c1nn(Cc2ccccc2C(F)(F)F)c(=O)c(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is VPFOQJUBBWBKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5/c1-9(2)14-15(27)13(16(28)22-7-12(25)26)17(29)24(23-14)8-10-5-3-4-6-11(10)18(19,20)21/h3-6,9,27H,7-8H2,1-2H3,(H,22,28)(H,25,26).
What are the key properties of 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 413.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).