ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate

C22H24F7N5S — CID 162753258

IUPACethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate
SMILESCC.CCS/C(=N\c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1)c1ccc(C(C)(F)F)cc1N
InChIInChI=1S/C20H18F7N5S.C2H6/c1-3-33-17(13-5-4-12(7-14(13)28)18(2,21)22)31-16-6-11-8-30-32(15(11)9-29-16)10-19(23,24)20(25,26)27;1-2/h4-9H,3,10,28H2,1-2H3;1-2H3/b31-17-;
InChIKeyFTMLLBLJSPLYOV-FWQXUXEMSA-N
MW523.52 g/mol
LogP7.18
Rot. Bonds6

About ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate

ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate (PubChem CID 162753258) has the molecular formula C22H24F7N5S and a molecular weight of 523.52 g/mol. Its IUPAC name is ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate.

Molecular Properties

Compound Nameethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate
PubChem CID162753258
Molecular FormulaC22H24F7N5S
Molecular Weight523.52 g/mol
Exact Mass523.16
IUPAC Nameethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate
SMILESCC.CCS/C(=N\c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1)c1ccc(C(C)(F)F)cc1N
InChIInChI=1S/C20H18F7N5S.C2H6/c1-3-33-17(13-5-4-12(7-14(13)28)18(2,21)22)31-16-6-11-8-30-32(15(11)9-29-16)10-19(23,24)20(25,26)27;1-2/h4-9H,3,10,28H2,1-2H3;1-2H3/b31-17-;
InChIKeyFTMLLBLJSPLYOV-FWQXUXEMSA-N
XLogP7.18
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine
CID 162753268
1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde
CID 162753267
5-ethylsulfonyl-N-methyl-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]pyridin-2-amine
CID 155102337
3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline
CID 169121824
3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide
CID 162753166
5-indazol-2-yl-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine
CID 175695555
N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane
CID 165403053
ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
CID 143307075
1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile
CID 162753199
3-(6-aminoindazol-1-yl)-2,2-dimethylpropanoic acid
CID 79624094
2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide
CID 163693646
5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide
CID 144678019

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate?
The IUPAC name of ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate (CID 162753258) is ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate.
What is the SMILES notation for ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate?
The canonical SMILES for ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate is CC.CCS/C(=N\c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1)c1ccc(C(C)(F)F)cc1N.
What is the InChIKey of ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate?
The InChIKey is FTMLLBLJSPLYOV-FWQXUXEMSA-N. The full InChI is InChI=1S/C20H18F7N5S.C2H6/c1-3-33-17(13-5-4-12(7-14(13)28)18(2,21)22)31-16-6-11-8-30-32(15(11)9-29-16)10-19(23,24)20(25,26)27;1-2/h4-9H,3,10,28H2,1-2H3;1-2H3/b31-17-;.
What are the key properties of ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate?
ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate has a molecular weight of 523.52 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate is sourced from PubChem (CID 162753258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).