5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile

C117H114F4N20O11S5 — CID 157051040

IUPAC5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCC(=O)CS(=O)(=O)N1CC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3F)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3F)cc3ccncc23)CC1.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCC4)CC3)c3cnccc3c2)ccc1F.N#Cc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1F
InChIInChI=1S/C26H27FN4O2S.C24H23FN4O2S.C23H23FN4O2S.C22H21FN4O2S.C22H20N4O3S/c27-25-5-4-19(12-22(25)15-28)21-13-20-6-9-29-16-24(20)26(14-21)30-23-7-10-31(11-8-23)34(32,33)17-18-2-1-3-18;25-24-17(14-26)2-1-3-21(24)18-12-16-6-9-27-15-22(16)23(13-18)28-19-7-10-29(11-8-19)32(30,31)20-4-5-20;1-2-31(29,30)28-10-7-19(8-11-28)27-22-13-18(12-16-6-9-26-15-21(16)22)20-5-3-4-17(14-25)23(20)24;1-30(28,29)27-9-6-18(7-10-27)26-21-12-17(11-15-5-8-25-14-20(15)21)19-4-2-3-16(13-24)22(19)23;1-15(27)14-30(28,29)26-12-20(13-26)25-22-9-19(8-18-5-6-24-11-21(18)22)17-4-2-3-16(7-17)10-23/h4-6,9,12-14,16,18,23,30H,1-3,7-8,10-11,17H2;1-3,6,9,12-13,15,19-20,28H,4-5,7-8,10-11H2;3-6,9,12-13,15,19,27H,2,7-8,10-11H2,1H3;2-5,8,11-12,14,18,26H,6-7,9-10H2,1H3;2-9,11,20,25H,12-14H2,1H3
InChIKeyAAFBTVHPOCKTGZ-UHFFFAOYSA-N
MW2212.65 g/mol
LogP19.88
Rot. Bonds26

About 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile

5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 157051040) has the molecular formula C117H114F4N20O11S5 and a molecular weight of 2212.65 g/mol. Its IUPAC name is 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID157051040
Molecular FormulaC117H114F4N20O11S5
Molecular Weight2212.65 g/mol
Exact Mass2210.75
IUPAC Name5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCC(=O)CS(=O)(=O)N1CC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3F)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3F)cc3ccncc23)CC1.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCC4)CC3)c3cnccc3c2)ccc1F.N#Cc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1F
InChIInChI=1S/C26H27FN4O2S.C24H23FN4O2S.C23H23FN4O2S.C22H21FN4O2S.C22H20N4O3S/c27-25-5-4-19(12-22(25)15-28)21-13-20-6-9-29-16-24(20)26(14-21)30-23-7-10-31(11-8-23)34(32,33)17-18-2-1-3-18;25-24-17(14-26)2-1-3-21(24)18-12-16-6-9-27-15-22(16)23(13-18)28-19-7-10-29(11-8-19)32(30,31)20-4-5-20;1-2-31(29,30)28-10-7-19(8-11-28)27-22-13-18(12-16-6-9-26-15-21(16)22)20-5-3-4-17(14-25)23(20)24;1-30(28,29)27-9-6-18(7-10-27)26-21-12-17(11-15-5-8-25-14-20(15)21)19-4-2-3-16(13-24)22(19)23;1-15(27)14-30(28,29)26-12-20(13-26)25-22-9-19(8-18-5-6-24-11-21(18)22)17-4-2-3-16(7-17)10-23/h4-6,9,12-14,16,18,23,30H,1-3,7-8,10-11,17H2;1-3,6,9,12-13,15,19-20,28H,4-5,7-8,10-11H2;3-6,9,12-13,15,19,27H,2,7-8,10-11H2,1H3;2-5,8,11-12,14,18,26H,6-7,9-10H2,1H3;2-9,11,20,25H,12-14H2,1H3
InChIKeyAAFBTVHPOCKTGZ-UHFFFAOYSA-N
XLogP19.88
TPSA447.52 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002212.65
LogP ≤ 519.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

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Related Compounds

N-(1-cyclohexylsulfonylpiperidin-4-yl)-6-(2,6-dimethyl-4-pyridinyl)isoquinolin-8-amine;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[5-(difluoromethyl)-3-pyridinyl]isoquinolin-8-amine;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine;6-(6-methyl-3-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine
CID 157253647
6-(5-amino-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-5-methyl-3-pyridinyl)-N-piperidin-4-ylisoquinolin-8-amine;2-fluoro-5-[8-[(1-morpholin-4-ylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;methanesulfinate;6-(5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine
CID 160112907
N-(1-butylsulfonylpiperidin-4-yl)-6-(2,6-dimethyl-4-pyridinyl)isoquinolin-8-amine;N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-(2,6-dimethyl-4-pyridinyl)isoquinolin-8-amine;N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine
CID 161297430
N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]methanesulfonamide;N-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]propyl]methanesulfonamide;2-fluoro-5-[8-[(1-propylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 161809718
N-(1-cyclohexylsulfonylpiperidin-4-yl)-6-(2,6-dimethyl-4-pyridinyl)isoquinolin-8-amine;N-(1-cyclopentylsulfonylpiperidin-4-yl)-6-(2,6-dimethyl-4-pyridinyl)isoquinolin-8-amine;N-(1-cyclopentylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine;6-(6-methyl-3-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine
CID 162077843
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(difluoromethyl)-3-pyridinyl]isoquinolin-8-amine;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(fluoromethyl)-4-pyridinyl]isoquinolin-8-amine;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[2-(fluoromethyl)-4-pyridinyl]isoquinolin-8-amine
CID 157294221
6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 157422075
4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N-methylpiperidine-1-sulfonamide;5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[[1-(2-pyrrolidin-1-ylethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-hydroxy-N-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide;6-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 157464276
N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine;N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[6-(difluoromethyl)-3-pyridinyl]isoquinolin-8-amine;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[5-(difluoromethyl)-3-pyridinyl]isoquinolin-8-amine;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine;6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 157471826
N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[6-(difluoromethyl)-3-pyridinyl]isoquinolin-8-amine;N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(1-fluoroethyl)-4-pyridinyl]isoquinolin-8-amine;6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 157528828
4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(E)-6-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hex-4-enenitrile;prop-1-ene
CID 157787202
N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine;N-(1-ethylsulfonylazetidin-3-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-methylsulfonylazetidin-3-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylazetidin-3-yl)isoquinolin-8-amine
CID 157846884

Frequently Asked Questions

What is the IUPAC name of 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile (CID 157051040) is 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile is CC(=O)CS(=O)(=O)N1CC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3F)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3F)cc3ccncc23)CC1.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCC4)CC3)c3cnccc3c2)ccc1F.N#Cc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1F.
What is the InChIKey of 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is AAFBTVHPOCKTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S.C24H23FN4O2S.C23H23FN4O2S.C22H21FN4O2S.C22H20N4O3S/c27-25-5-4-19(12-22(25)15-28)21-13-20-6-9-29-16-24(20)26(14-21)30-23-7-10-31(11-8-23)34(32,33)17-18-2-1-3-18;25-24-17(14-26)2-1-3-21(24)18-12-16-6-9-27-15-22(16)23(13-18)28-19-7-10-29(11-8-19)32(30,31)20-4-5-20;1-2-31(29,30)28-10-7-19(8-11-28)27-22-13-18(12-16-6-9-26-15-21(16)22)20-5-3-4-17(14-25)23(20)24;1-30(28,29)27-9-6-18(7-10-27)26-21-12-17(11-15-5-8-25-14-20(15)21)19-4-2-3-16(13-24)22(19)23;1-15(27)14-30(28,29)26-12-20(13-26)25-22-9-19(8-18-5-6-24-11-21(18)22)17-4-2-3-16(7-17)10-23/h4-6,9,12-14,16,18,23,30H,1-3,7-8,10-11,17H2;1-3,6,9,12-13,15,19-20,28H,4-5,7-8,10-11H2;3-6,9,12-13,15,19,27H,2,7-8,10-11H2,1H3;2-5,8,11-12,14,18,26H,6-7,9-10H2,1H3;2-9,11,20,25H,12-14H2,1H3.
What are the key properties of 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile?
5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2212.65 g/mol, XLogP of 19.88, 26 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 157051040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).