1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid

C18H14F3N7O3 — CID 18449147

IUPAC1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCNc1cc(C(F)(F)F)ccn1)c1n[nH]c(=O)n12
InChIInChI=1S/C18H14F3N7O3/c19-18(20,21)10-3-4-22-13(8-10)23-5-6-24-14-15-26-27-17(31)28(15)12-2-1-9(16(29)30)7-11(12)25-14/h1-4,7-8H,5-6H2,(H,22,23)(H,24,25)(H,27,31)(H,29,30)
InChIKeyVTFQYLMESHEFCT-UHFFFAOYSA-N
MW433.35 g/mol
LogP2.21
Rot. Bonds6

About 1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid

1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid (PubChem CID 18449147) has the molecular formula C18H14F3N7O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid.

Molecular Properties

Compound Name1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
PubChem CID18449147
Molecular FormulaC18H14F3N7O3
Molecular Weight433.35 g/mol
Exact Mass433.11
IUPAC Name1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCNc1cc(C(F)(F)F)ccn1)c1n[nH]c(=O)n12
InChIInChI=1S/C18H14F3N7O3/c19-18(20,21)10-3-4-22-13(8-10)23-5-6-24-14-15-26-27-17(31)28(15)12-2-1-9(16(29)30)7-11(12)25-14/h1-4,7-8H,5-6H2,(H,22,23)(H,24,25)(H,27,31)(H,29,30)
InChIKeyVTFQYLMESHEFCT-UHFFFAOYSA-N
XLogP2.21
TPSA137.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
CID 18449191
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzoic acid
CID 66328048
2-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethoxy]acetic acid
CID 79456751
5-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one
CID 25120879
2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid
CID 66836468
CID 89240854
CID 89240854
2-(2-hydroxyethylamino)pyridine-4-carboxylic acid
CID 53408816
3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333283
3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 25070424
[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
[4-(2-methylpropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]methanol
CID 141071245
4-[[4-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 66329465

Frequently Asked Questions

What is the IUPAC name of 1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The IUPAC name of 1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid (CID 18449147) is 1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid.
What is the SMILES notation for 1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The canonical SMILES for 1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCNc1cc(C(F)(F)F)ccn1)c1n[nH]c(=O)n12.
What is the InChIKey of 1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The InChIKey is VTFQYLMESHEFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O3/c19-18(20,21)10-3-4-22-13(8-10)23-5-6-24-14-15-26-27-17(31)28(15)12-2-1-9(16(29)30)7-11(12)25-14/h1-4,7-8H,5-6H2,(H,22,23)(H,24,25)(H,27,31)(H,29,30).
What are the key properties of 1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid has a molecular weight of 433.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid is sourced from PubChem (CID 18449147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).