ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate

C22H21F2N3O6S — CID 162746339

IUPACethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1CNc1ncc(C3(C#N)CC3)cc1S(=O)(=O)CC)OC(F)(F)O2
InChIInChI=1S/C22H21F2N3O6S/c1-3-31-20(28)15-9-17-16(32-22(23,24)33-17)7-13(15)10-26-19-18(34(29,30)4-2)8-14(11-27-19)21(12-25)5-6-21/h7-9,11H,3-6,10H2,1-2H3,(H,26,27)
InChIKeyLQQDIKMWMFYOIA-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.54
Rot. Bonds8

About ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate

ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate (PubChem CID 162746339) has the molecular formula C22H21F2N3O6S and a molecular weight of 493.49 g/mol. Its IUPAC name is ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
PubChem CID162746339
Molecular FormulaC22H21F2N3O6S
Molecular Weight493.49 g/mol
Exact Mass493.11
IUPAC Nameethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1CNc1ncc(C3(C#N)CC3)cc1S(=O)(=O)CC)OC(F)(F)O2
InChIInChI=1S/C22H21F2N3O6S/c1-3-31-20(28)15-9-17-16(32-22(23,24)33-17)7-13(15)10-26-19-18(34(29,30)4-2)8-14(11-27-19)21(12-25)5-6-21/h7-9,11H,3-6,10H2,1-2H3,(H,26,27)
InChIKeyLQQDIKMWMFYOIA-UHFFFAOYSA-N
XLogP3.54
TPSA127.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 167460541
1-(5-ethylsulfonyl-6-hydrazinyl-3-pyridinyl)cyclopropane-1-carbonitrile
CID 156641596
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
1-(6-amino-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile
CID 162100523
1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 168853832
ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 162746212
ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 165178188
ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 167809603
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 69117095
1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 175479402
1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 147211244
ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate
CID 67085867

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate (CID 162746339) is ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate is CCOC(=O)c1cc2c(cc1CNc1ncc(C3(C#N)CC3)cc1S(=O)(=O)CC)OC(F)(F)O2.
What is the InChIKey of ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The InChIKey is LQQDIKMWMFYOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O6S/c1-3-31-20(28)15-9-17-16(32-22(23,24)33-17)7-13(15)10-26-19-18(34(29,30)4-2)8-14(11-27-19)21(12-25)5-6-21/h7-9,11H,3-6,10H2,1-2H3,(H,26,27).
What are the key properties of ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate has a molecular weight of 493.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 162746339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).