3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C107H115F5N20O10S5 — CID 158607979

IUPAC3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(C(F)F)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(F)n3)cc3ccncc23)CC1.Cc1cccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)n1.Cc1cncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1F.Cc1ncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1F
InChIInChI=1S/C24H24F2N4O2S.2C21H23FN4O2S.C21H24N4O2S.C20H21FN4O2S/c1-2-33(31,32)30-7-4-21(5-8-30)29-23-13-19(11-17-3-6-28-15-22(17)23)18-9-16(14-27)10-20(12-18)24(25)26;1-14-20(22)10-17(12-24-14)16-9-15-3-6-23-13-19(15)21(11-16)25-18-4-7-26(8-5-18)29(2,27)28;1-14-11-24-13-19(21(14)22)16-9-15-3-6-23-12-18(15)20(10-16)25-17-4-7-26(8-5-17)29(2,27)28;1-15-4-3-5-20(23-15)17-12-16-6-9-22-14-19(16)21(13-17)24-18-7-10-25(11-8-18)28(2,26)27;1-28(26,27)25-9-6-16(7-10-25)23-19-12-15(18-3-2-4-20(21)24-18)11-14-5-8-22-13-17(14)19/h3,6,9-13,15,21,24,29H,2,4-5,7-8H2,1H3;3,6,9-13,18,25H,4-5,7-8H2,1-2H3;3,6,9-13,17,25H,4-5,7-8H2,1-2H3;3-6,9,12-14,18,24H,7-8,10-11H2,1-2H3;2-5,8,11-13,16,23H,6-7,9-10H2,1H3
InChIKeyHWLYCELNWNBGIJ-UHFFFAOYSA-N
MW2096.55 g/mol
LogP18.81
Rot. Bonds22

About 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 158607979) has the molecular formula C107H115F5N20O10S5 and a molecular weight of 2096.55 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID158607979
Molecular FormulaC107H115F5N20O10S5
Molecular Weight2096.55 g/mol
Exact Mass2094.76
IUPAC Name3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(C(F)F)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(F)n3)cc3ccncc23)CC1.Cc1cccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)n1.Cc1cncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1F.Cc1ncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1F
InChIInChI=1S/C24H24F2N4O2S.2C21H23FN4O2S.C21H24N4O2S.C20H21FN4O2S/c1-2-33(31,32)30-7-4-21(5-8-30)29-23-13-19(11-17-3-6-28-15-22(17)23)18-9-16(14-27)10-20(12-18)24(25)26;1-14-20(22)10-17(12-24-14)16-9-15-3-6-23-13-19(15)21(11-16)25-18-4-7-26(8-5-18)29(2,27)28;1-14-11-24-13-19(21(14)22)16-9-15-3-6-23-12-18(15)20(10-16)25-17-4-7-26(8-5-17)29(2,27)28;1-15-4-3-5-20(23-15)17-12-16-6-9-22-14-19(16)21(13-17)24-18-7-10-25(11-8-18)28(2,26)27;1-28(26,27)25-9-6-16(7-10-25)23-19-12-15(18-3-2-4-20(21)24-18)11-14-5-8-22-13-17(14)19/h3,6,9-13,15,21,24,29H,2,4-5,7-8H2,1H3;3,6,9-13,18,25H,4-5,7-8H2,1-2H3;3,6,9-13,17,25H,4-5,7-8H2,1-2H3;3-6,9,12-14,18,24H,7-8,10-11H2,1-2H3;2-5,8,11-13,16,23H,6-7,9-10H2,1H3
InChIKeyHWLYCELNWNBGIJ-UHFFFAOYSA-N
XLogP18.81
TPSA386.85 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002096.55
LogP ≤ 518.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine with MolForge

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Launch Full Analysis

Related Compounds

Bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)
CID 139092552
Acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)
CID 139187109
Acetonitrile;chromium(3+);bis(8-(6-quinolin-8-yl-2-pyridinyl)quinoline);tris(trifluoromethanesulfonate)
CID 168333633
5-[8-[(1-Ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
CID 45274654
6-[2-(difluoromethyl)pyridin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534706
N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)pyridin-3-yl]isoquinolin-8-amine
CID 59534718
N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine
CID 59534728
2-Fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534730
2-Fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 59534738
6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534741
5-[8-[(1-Methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile
CID 59534742
3-[8-[(1-Cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile
CID 59534766

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 158607979) is 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(C(F)F)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(F)n3)cc3ccncc23)CC1.Cc1cccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)n1.Cc1cncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1F.Cc1ncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1F.
What is the InChIKey of 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is HWLYCELNWNBGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O2S.2C21H23FN4O2S.C21H24N4O2S.C20H21FN4O2S/c1-2-33(31,32)30-7-4-21(5-8-30)29-23-13-19(11-17-3-6-28-15-22(17)23)18-9-16(14-27)10-20(12-18)24(25)26;1-14-20(22)10-17(12-24-14)16-9-15-3-6-23-13-19(15)21(11-16)25-18-4-7-26(8-5-18)29(2,27)28;1-14-11-24-13-19(21(14)22)16-9-15-3-6-23-12-18(15)20(10-16)25-17-4-7-26(8-5-17)29(2,27)28;1-15-4-3-5-20(23-15)17-12-16-6-9-22-14-19(16)21(13-17)24-18-7-10-25(11-8-18)28(2,26)27;1-28(26,27)25-9-6-16(7-10-25)23-19-12-15(18-3-2-4-20(21)24-18)11-14-5-8-22-13-17(14)19/h3,6,9-13,15,21,24,29H,2,4-5,7-8H2,1H3;3,6,9-13,18,25H,4-5,7-8H2,1-2H3;3,6,9-13,17,25H,4-5,7-8H2,1-2H3;3-6,9,12-14,18,24H,7-8,10-11H2,1-2H3;2-5,8,11-13,16,23H,6-7,9-10H2,1H3.
What are the key properties of 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 2096.55 g/mol, XLogP of 18.81, 22 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(4-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(6-methyl-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 158607979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).