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

C18H17F4N3O5 — CID 54739180

IUPAC2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(C(F)(F)F)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C18H17F4N3O5/c1-8(2)14-15(28)13(16(29)23-6-12(26)27)17(30)25(24-14)7-9-3-4-10(5-11(9)19)18(20,21)22/h3-5,8,28H,6-7H2,1-2H3,(H,23,29)(H,26,27)
InChIKeyCASXZMAHBJFQIZ-UHFFFAOYSA-N
MW431.34 g/mol
LogP2.09
Rot. Bonds6

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

2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739180) has the molecular formula C18H17F4N3O5 and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739180
Molecular FormulaC18H17F4N3O5
Molecular Weight431.34 g/mol
Exact Mass431.11
IUPAC Name2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(C(F)(F)F)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C18H17F4N3O5/c1-8(2)14-15(28)13(16(29)23-6-12(26)27)17(30)25(24-14)7-9-3-4-10(5-11(9)19)18(20,21)22/h3-5,8,28H,6-7H2,1-2H3,(H,23,29)(H,26,27)
InChIKeyCASXZMAHBJFQIZ-UHFFFAOYSA-N
XLogP2.09
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (CID 54739180) is 2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is CC(C)c1nn(Cc2ccc(C(F)(F)F)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is CASXZMAHBJFQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O5/c1-8(2)14-15(28)13(16(29)23-6-12(26)27)17(30)25(24-14)7-9-3-4-10(5-11(9)19)18(20,21)22/h3-5,8,28H,6-7H2,1-2H3,(H,23,29)(H,26,27).
What are the key properties of 2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 431.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).