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

C31H28F3N6O4P — CID 68665437

IUPAC1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate
SMILESO=P(O)(OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12)OC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H28F3N6O4P/c32-31(33,34)23-12-13-26-25(19-23)38-29(30-36-20-27(40(26)30)24-14-16-37-39-24)35-15-7-17-43-45(41,42)44-28(22-10-5-2-6-11-22)18-21-8-3-1-4-9-21/h1-6,8-14,16,19-20,28H,7,15,17-18H2,(H,35,38)(H,37,39)(H,41,42)
InChIKeyHGROLIXXPRZPHI-UHFFFAOYSA-N
MW636.57 g/mol
LogP7.21
Rot. Bonds12

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

1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate (PubChem CID 68665437) has the molecular formula C31H28F3N6O4P and a molecular weight of 636.57 g/mol. Its IUPAC name is 1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate.

Molecular Properties

Compound Name1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate
PubChem CID68665437
Molecular FormulaC31H28F3N6O4P
Molecular Weight636.57 g/mol
Exact Mass636.19
IUPAC Name1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate
SMILESO=P(O)(OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12)OC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H28F3N6O4P/c32-31(33,34)23-12-13-26-25(19-23)38-29(30-36-20-27(40(26)30)24-14-16-37-39-24)35-15-7-17-43-45(41,42)44-28(22-10-5-2-6-11-22)18-21-8-3-1-4-9-21/h1-6,8-14,16,19-20,28H,7,15,17-18H2,(H,35,38)(H,37,39)(H,41,42)
InChIKeyHGROLIXXPRZPHI-UHFFFAOYSA-N
XLogP7.21
TPSA126.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.57
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate?
The IUPAC name of 1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate (CID 68665437) is 1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate.
What is the SMILES notation for 1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate?
The canonical SMILES for 1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate is O=P(O)(OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12)OC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate?
The InChIKey is HGROLIXXPRZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N6O4P/c32-31(33,34)23-12-13-26-25(19-23)38-29(30-36-20-27(40(26)30)24-14-16-37-39-24)35-15-7-17-43-45(41,42)44-28(22-10-5-2-6-11-22)18-21-8-3-1-4-9-21/h1-6,8-14,16,19-20,28H,7,15,17-18H2,(H,35,38)(H,37,39)(H,41,42).
What are the key properties of 1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate?
1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate has a molecular weight of 636.57 g/mol, XLogP of 7.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethyl 3-[[1-(1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propyl hydrogen phosphate is sourced from PubChem (CID 68665437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).