1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea

C39H35F3N8O4S — CID 165370281

IUPAC1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea
SMILESCOc1cc(-c2ncc(C(F)(F)F)nc2NC(=O)NS(=O)(=NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2cnn3c2OCC(C)(C)C3)ccn1
InChIInChI=1S/C39H35F3N8O4S/c1-37(2)24-50-35(54-25-37)30(22-45-50)55(52,49-38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)48-36(51)47-34-33(26-19-20-43-32(21-26)53-3)44-23-31(46-34)39(40,41)42/h4-23H,24-25H2,1-3H3,(H2,46,47,48,49,51,52)
InChIKeyFFWLWOHUPTWJDZ-UHFFFAOYSA-N
MW768.82 g/mol
LogP7.74
Rot. Bonds9

About 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea

1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea (PubChem CID 165370281) has the molecular formula C39H35F3N8O4S and a molecular weight of 768.82 g/mol. Its IUPAC name is 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea
PubChem CID165370281
Molecular FormulaC39H35F3N8O4S
Molecular Weight768.82 g/mol
Exact Mass768.25
IUPAC Name1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea
SMILESCOc1cc(-c2ncc(C(F)(F)F)nc2NC(=O)NS(=O)(=NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2cnn3c2OCC(C)(C)C3)ccn1
InChIInChI=1S/C39H35F3N8O4S/c1-37(2)24-50-35(54-25-37)30(22-45-50)55(52,49-38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)48-36(51)47-34-33(26-19-20-43-32(21-26)53-3)44-23-31(46-34)39(40,41)42/h4-23H,24-25H2,1-3H3,(H2,46,47,48,49,51,52)
InChIKeyFFWLWOHUPTWJDZ-UHFFFAOYSA-N
XLogP7.74
TPSA145.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.82
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea?
The IUPAC name of 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea (CID 165370281) is 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea.
What is the SMILES notation for 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea?
The canonical SMILES for 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea is COc1cc(-c2ncc(C(F)(F)F)nc2NC(=O)NS(=O)(=NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2cnn3c2OCC(C)(C)C3)ccn1.
What is the InChIKey of 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea?
The InChIKey is FFWLWOHUPTWJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N8O4S/c1-37(2)24-50-35(54-25-37)30(22-45-50)55(52,49-38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)48-36(51)47-34-33(26-19-20-43-32(21-26)53-3)44-23-31(46-34)39(40,41)42/h4-23H,24-25H2,1-3H3,(H2,46,47,48,49,51,52).
What are the key properties of 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea?
1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea has a molecular weight of 768.82 g/mol, XLogP of 7.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]urea is sourced from PubChem (CID 165370281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).