1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea

C22H31F2N5O4S — CID 159284414

IUPAC1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
SMILESCC(C)c1cc(C(C)(F)F)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(C)(C)C2
InChIInChI=1S/C22H31F2N5O4S/c1-12(2)14-8-16(22(7,23)24)26-17(13(3)4)18(14)27-20(30)28-34(31,32)15-9-25-29-10-21(5,6)11-33-19(15)29/h8-9,12-13H,10-11H2,1-7H3,(H2,27,28,30)
InChIKeyPBZUFPIKTIRJHY-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.57
Rot. Bonds6

About 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea

1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea (PubChem CID 159284414) has the molecular formula C22H31F2N5O4S and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
PubChem CID159284414
Molecular FormulaC22H31F2N5O4S
Molecular Weight499.58 g/mol
Exact Mass499.21
IUPAC Name1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
SMILESCC(C)c1cc(C(C)(F)F)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(C)(C)C2
InChIInChI=1S/C22H31F2N5O4S/c1-12(2)14-8-16(22(7,23)24)26-17(13(3)4)18(14)27-20(30)28-34(31,32)15-9-25-29-10-21(5,6)11-33-19(15)29/h8-9,12-13H,10-11H2,1-7H3,(H2,27,28,30)
InChIKeyPBZUFPIKTIRJHY-UHFFFAOYSA-N
XLogP4.57
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea with MolForge

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Related Compounds

N-(5,6-dimethylpyridin-3-yl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 138021265
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 146225670
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 146225687
1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)pyridin-3-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 146312337
1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-lambda6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 146318039
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-lambda6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 146318042
1-[amino-[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-lambda6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 146571362
1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-lambda6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146617743
1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-lambda6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146617749
1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-lambda6-sulfanylidene]-3-(2-cyclopropyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
CID 146617774
1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-lambda6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
CID 146617777
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-lambda6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 146617835

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?
The IUPAC name of 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea (CID 159284414) is 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea.
What is the SMILES notation for 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?
The canonical SMILES for 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea is CC(C)c1cc(C(C)(F)F)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(C)(C)C2.
What is the InChIKey of 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?
The InChIKey is PBZUFPIKTIRJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O4S/c1-12(2)14-8-16(22(7,23)24)26-17(13(3)4)18(14)27-20(30)28-34(31,32)15-9-25-29-10-21(5,6)11-33-19(15)29/h8-9,12-13H,10-11H2,1-7H3,(H2,27,28,30).
What are the key properties of 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?
1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea has a molecular weight of 499.58 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea is sourced from PubChem (CID 159284414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).