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

C25H32F3N6O4P — CID 71055617

IUPACdibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12
InChIInChI=1S/C25H32F3N6O4P/c1-3-5-13-36-39(35,37-14-6-4-2)38-15-7-11-29-23-24-30-17-22(19-10-12-31-33-19)34(24)21-9-8-18(25(26,27)28)16-20(21)32-23/h8-10,12,16-17H,3-7,11,13-15H2,1-2H3,(H,29,32)(H,31,33)
InChIKeyTZBXFHVKVVDWJV-UHFFFAOYSA-N
MW568.54 g/mol
LogP6.85
Rot. Bonds15

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

dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate (PubChem CID 71055617) has the molecular formula C25H32F3N6O4P and a molecular weight of 568.54 g/mol. Its IUPAC name is dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate.

Molecular Properties

Compound Namedibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate
PubChem CID71055617
Molecular FormulaC25H32F3N6O4P
Molecular Weight568.54 g/mol
Exact Mass568.22
IUPAC Namedibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12
InChIInChI=1S/C25H32F3N6O4P/c1-3-5-13-36-39(35,37-14-6-4-2)38-15-7-11-29-23-24-30-17-22(19-10-12-31-33-19)34(24)21-9-8-18(25(26,27)28)16-20(21)32-23/h8-10,12,16-17H,3-7,11,13-15H2,1-2H3,(H,29,32)(H,31,33)
InChIKeyTZBXFHVKVVDWJV-UHFFFAOYSA-N
XLogP6.85
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate?
The IUPAC name of dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate (CID 71055617) is dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate.
What is the SMILES notation for dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate?
The canonical SMILES for dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate is CCCCOP(=O)(OCCCC)OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12.
What is the InChIKey of dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate?
The InChIKey is TZBXFHVKVVDWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N6O4P/c1-3-5-13-36-39(35,37-14-6-4-2)38-15-7-11-29-23-24-30-17-22(19-10-12-31-33-19)34(24)21-9-8-18(25(26,27)28)16-20(21)32-23/h8-10,12,16-17H,3-7,11,13-15H2,1-2H3,(H,29,32)(H,31,33).
What are the key properties of dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate?
dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate has a molecular weight of 568.54 g/mol, XLogP of 6.85, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl phosphate is sourced from PubChem (CID 71055617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).