3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate

C17H16F3N6O4P — CID 68665211

IUPAC3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12
InChIInChI=1S/C17H16F3N6O4P/c18-17(19,20)10-2-3-13-12(8-10)24-15(21-5-1-7-30-31(27,28)29)16-22-9-14(26(13)16)11-4-6-23-25-11/h2-4,6,8-9H,1,5,7H2,(H,21,24)(H,23,25)(H2,27,28,29)
InChIKeyPMVSUMIEFMNYBW-UHFFFAOYSA-N
MW456.32 g/mol
LogP3.20
Rot. Bonds7

About 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate

3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate (PubChem CID 68665211) has the molecular formula C17H16F3N6O4P and a molecular weight of 456.32 g/mol. Its IUPAC name is 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate
PubChem CID68665211
Molecular FormulaC17H16F3N6O4P
Molecular Weight456.32 g/mol
Exact Mass456.09
IUPAC Name3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12
InChIInChI=1S/C17H16F3N6O4P/c18-17(19,20)10-2-3-13-12(8-10)24-15(21-5-1-7-30-31(27,28)29)16-22-9-14(26(13)16)11-4-6-23-25-11/h2-4,6,8-9H,1,5,7H2,(H,21,24)(H,23,25)(H2,27,28,29)
InChIKeyPMVSUMIEFMNYBW-UHFFFAOYSA-N
XLogP3.20
TPSA137.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate?
The IUPAC name of 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate (CID 68665211) is 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate.
What is the SMILES notation for 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate?
The canonical SMILES for 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate is O=P(O)(O)OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12.
What is the InChIKey of 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate?
The InChIKey is PMVSUMIEFMNYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N6O4P/c18-17(19,20)10-2-3-13-12(8-10)24-15(21-5-1-7-30-31(27,28)29)16-22-9-14(26(13)16)11-4-6-23-25-11/h2-4,6,8-9H,1,5,7H2,(H,21,24)(H,23,25)(H2,27,28,29).
What are the key properties of 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate?
3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate has a molecular weight of 456.32 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl dihydrogen phosphate is sourced from PubChem (CID 68665211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).