1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea

C39H35F3N8O4S — CID 168750896

IUPAC1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea
SMILES[H]N=S(=O)(c1cnn2c1OCC(C)(C)C2)N(C(=O)Nc1nc(C(F)(F)F)cnc1-c1ccnc(OC)c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H35F3N8O4S/c1-37(2)24-49-35(54-25-37)30(22-46-49)55(43,52)50(38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)36(51)48-34-33(26-19-20-44-32(21-26)53-3)45-23-31(47-34)39(40,41)42/h4-23,43H,24-25H2,1-3H3,(H,47,48,51)
InChIKeyKDVIGXRQDYBFRF-UHFFFAOYSA-N
MW768.82 g/mol
LogP8.03
Rot. Bonds9

About 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea

1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea (PubChem CID 168750896) has the molecular formula C39H35F3N8O4S and a molecular weight of 768.82 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea.

Molecular Properties

Compound Name1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea
PubChem CID168750896
Molecular FormulaC39H35F3N8O4S
Molecular Weight768.82 g/mol
Exact Mass768.25
IUPAC Name1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea
SMILES[H]N=S(=O)(c1cnn2c1OCC(C)(C)C2)N(C(=O)Nc1nc(C(F)(F)F)cnc1-c1ccnc(OC)c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H35F3N8O4S/c1-37(2)24-49-35(54-25-37)30(22-46-49)55(43,52)50(38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)36(51)48-34-33(26-19-20-44-32(21-26)53-3)45-23-31(47-34)39(40,41)42/h4-23,43H,24-25H2,1-3H3,(H,47,48,51)
InChIKeyKDVIGXRQDYBFRF-UHFFFAOYSA-N
XLogP8.03
TPSA148.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.82
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea?
The IUPAC name of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea (CID 168750896) is 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea.
What is the SMILES notation for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea?
The canonical SMILES for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea is [H]N=S(=O)(c1cnn2c1OCC(C)(C)C2)N(C(=O)Nc1nc(C(F)(F)F)cnc1-c1ccnc(OC)c1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea?
The InChIKey is KDVIGXRQDYBFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N8O4S/c1-37(2)24-49-35(54-25-37)30(22-46-49)55(43,52)50(38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)36(51)48-34-33(26-19-20-44-32(21-26)53-3)45-23-31(47-34)39(40,41)42/h4-23,43H,24-25H2,1-3H3,(H,47,48,51).
What are the key properties of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea?
1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea has a molecular weight of 768.82 g/mol, XLogP of 8.03, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrazin-2-yl]-1-tritylurea is sourced from PubChem (CID 168750896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).