2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid

C16H12F4N4O4 — CID 67621664

IUPAC2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(=O)cc(C2C=CC(F)=C(C(F)(F)F)C2)n2[nH]cnc12
InChIInChI=1S/C16H12F4N4O4/c17-9-2-1-7(3-8(9)16(18,19)20)10-4-11(25)13(14-22-6-23-24(10)14)15(28)21-5-12(26)27/h1-2,4,6-7H,3,5H2,(H,21,28)(H,22,23)(H,26,27)
InChIKeyPYZGLGIJIKODMJ-UHFFFAOYSA-N
MW400.29 g/mol
LogP1.67
Rot. Bonds4

About 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid

2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid (PubChem CID 67621664) has the molecular formula C16H12F4N4O4 and a molecular weight of 400.29 g/mol. Its IUPAC name is 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid
PubChem CID67621664
Molecular FormulaC16H12F4N4O4
Molecular Weight400.29 g/mol
Exact Mass400.08
IUPAC Name2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(=O)cc(C2C=CC(F)=C(C(F)(F)F)C2)n2[nH]cnc12
InChIInChI=1S/C16H12F4N4O4/c17-9-2-1-7(3-8(9)16(18,19)20)10-4-11(25)13(14-22-6-23-24(10)14)15(28)21-5-12(26)27/h1-2,4,6-7H,3,5H2,(H,21,28)(H,22,23)(H,26,27)
InChIKeyPYZGLGIJIKODMJ-UHFFFAOYSA-N
XLogP1.67
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid (CID 67621664) is 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(=O)cc(C2C=CC(F)=C(C(F)(F)F)C2)n2[nH]cnc12.
What is the InChIKey of 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid?
The InChIKey is PYZGLGIJIKODMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O4/c17-9-2-1-7(3-8(9)16(18,19)20)10-4-11(25)13(14-22-6-23-24(10)14)15(28)21-5-12(26)27/h1-2,4,6-7H,3,5H2,(H,21,28)(H,22,23)(H,26,27).
What are the key properties of 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid?
2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid has a molecular weight of 400.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid is sourced from PubChem (CID 67621664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).