ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate

C32H34F2N4O8S — CID 162746338

IUPACethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1CN(C(=O)OC(C)(C)C)c1nc(-c3ccc(C4(C#N)CC4)cc3)n(C)c1S(=O)(=O)CC)OC(F)(F)O2
InChIInChI=1S/C32H34F2N4O8S/c1-7-43-28(39)22-16-24-23(44-32(33,34)45-24)15-20(22)17-38(29(40)46-30(3,4)5)26-27(47(41,42)8-2)37(6)25(36-26)19-9-11-21(12-10-19)31(18-35)13-14-31/h9-12,15-16H,7-8,13-14,17H2,1-6H3
InChIKeySBZQKIRSSFBBQY-UHFFFAOYSA-N
MW672.71 g/mol
LogP5.88
Rot. Bonds9

About ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate

ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate (PubChem CID 162746338) has the molecular formula C32H34F2N4O8S and a molecular weight of 672.71 g/mol. Its IUPAC name is ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
PubChem CID162746338
Molecular FormulaC32H34F2N4O8S
Molecular Weight672.71 g/mol
Exact Mass672.21
IUPAC Nameethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1CN(C(=O)OC(C)(C)C)c1nc(-c3ccc(C4(C#N)CC4)cc3)n(C)c1S(=O)(=O)CC)OC(F)(F)O2
InChIInChI=1S/C32H34F2N4O8S/c1-7-43-28(39)22-16-24-23(44-32(33,34)45-24)15-20(22)17-38(29(40)46-30(3,4)5)26-27(47(41,42)8-2)37(6)25(36-26)19-9-11-21(12-10-19)31(18-35)13-14-31/h9-12,15-16H,7-8,13-14,17H2,1-6H3
InChIKeySBZQKIRSSFBBQY-UHFFFAOYSA-N
XLogP5.88
TPSA150.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.71
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate (CID 162746338) is ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate is CCOC(=O)c1cc2c(cc1CN(C(=O)OC(C)(C)C)c1nc(-c3ccc(C4(C#N)CC4)cc3)n(C)c1S(=O)(=O)CC)OC(F)(F)O2.
What is the InChIKey of ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The InChIKey is SBZQKIRSSFBBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O8S/c1-7-43-28(39)22-16-24-23(44-32(33,34)45-24)15-20(22)17-38(29(40)46-30(3,4)5)26-27(47(41,42)8-2)37(6)25(36-26)19-9-11-21(12-10-19)31(18-35)13-14-31/h9-12,15-16H,7-8,13-14,17H2,1-6H3.
What are the key properties of ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate has a molecular weight of 672.71 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[2-[4-(1-cyanocyclopropyl)phenyl]-5-ethylsulfonyl-1-methylimidazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 162746338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).