2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide

C27H29F3N4O7S — CID 166008211

IUPAC2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCOC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C(C)C)nc(-c4ccc5c(c4)OC(F)(F)O5)c(F)c3C(C)C)nn2C1
InChIInChI=1S/C27H29F3N4O7S/c1-13(2)23-17(9-20(35)33-42(36,37)21-10-22-34(32-21)11-16(38-5)12-39-22)25(14(3)4)31-26(24(23)28)15-6-7-18-19(8-15)41-27(29,30)40-18/h6-8,10,13-14,16H,9,11-12H2,1-5H3,(H,33,35)
InChIKeyMAOQGFXRKFKWIM-UHFFFAOYSA-N
MW610.61 g/mol
LogP4.11
Rot. Bonds8

About 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide

2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (PubChem CID 166008211) has the molecular formula C27H29F3N4O7S and a molecular weight of 610.61 g/mol. Its IUPAC name is 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.

Molecular Properties

Compound Name2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
PubChem CID166008211
Molecular FormulaC27H29F3N4O7S
Molecular Weight610.61 g/mol
Exact Mass610.17
IUPAC Name2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCOC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C(C)C)nc(-c4ccc5c(c4)OC(F)(F)O5)c(F)c3C(C)C)nn2C1
InChIInChI=1S/C27H29F3N4O7S/c1-13(2)23-17(9-20(35)33-42(36,37)21-10-22-34(32-21)11-16(38-5)12-39-22)25(14(3)4)31-26(24(23)28)15-6-7-18-19(8-15)41-27(29,30)40-18/h6-8,10,13-14,16H,9,11-12H2,1-5H3,(H,33,35)
InChIKeyMAOQGFXRKFKWIM-UHFFFAOYSA-N
XLogP4.11
TPSA130.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The IUPAC name of 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 166008211) is 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.
What is the SMILES notation for 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The canonical SMILES for 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is COC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C(C)C)nc(-c4ccc5c(c4)OC(F)(F)O5)c(F)c3C(C)C)nn2C1.
What is the InChIKey of 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The InChIKey is MAOQGFXRKFKWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O7S/c1-13(2)23-17(9-20(35)33-42(36,37)21-10-22-34(32-21)11-16(38-5)12-39-22)25(14(3)4)31-26(24(23)28)15-6-7-18-19(8-15)41-27(29,30)40-18/h6-8,10,13-14,16H,9,11-12H2,1-5H3,(H,33,35).
What are the key properties of 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide has a molecular weight of 610.61 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 166008211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).