6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C119H134F2N24O10S5 — CID 159592666

IUPAC6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)c(C)nn4C)cc3ccncc23)CC1.CCn1ncc2cc(-c3cc(NC4CCN(S(=O)(=O)CC)CC4)c4cnccc4c3)ccc21.CCn1ncc2cc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)ccc21.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1.Cc1nn(C)c2ccc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)cc12
InChIInChI=1S/2C25H29N5O2S.2C24H27N5O2S.C21H22F2N4O2S/c1-4-33(31,32)30-11-8-21(9-12-30)27-24-15-20(13-19-7-10-26-16-23(19)24)18-5-6-25-22(14-18)17(2)28-29(25)3;1-3-30-25-6-5-18(13-21(25)16-27-30)20-14-19-7-10-26-17-23(19)24(15-20)28-22-8-11-29(12-9-22)33(31,32)4-2;1-16-21-13-17(4-5-24(21)28(2)27-16)19-12-18-6-9-25-15-22(18)23(14-19)26-20-7-10-29(11-8-20)32(3,30)31;1-3-29-24-5-4-17(12-20(24)15-26-29)19-13-18-6-9-25-16-22(18)23(14-19)27-21-7-10-28(11-8-21)32(2,30)31;1-30(28,29)27-8-5-17(6-9-27)26-20-11-16(10-14-4-7-24-13-18(14)20)15-2-3-19(21(22)23)25-12-15/h5-7,10,13-16,21,27H,4,8-9,11-12H2,1-3H3;5-7,10,13-17,22,28H,3-4,8-9,11-12H2,1-2H3;4-6,9,12-15,20,26H,7-8,10-11H2,1-3H3;4-6,9,12-16,21,27H,3,7-8,10-11H2,1-2H3;2-4,7,10-13,17,21,26H,5-6,8-9H2,1H3
InChIKeyMKKYRVQLTLLROG-UHFFFAOYSA-N
MW2258.87 g/mol
LogP20.93
Rot. Bonds25

About 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 159592666) has the molecular formula C119H134F2N24O10S5 and a molecular weight of 2258.87 g/mol. Its IUPAC name is 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID159592666
Molecular FormulaC119H134F2N24O10S5
Molecular Weight2258.87 g/mol
Exact Mass2256.93
IUPAC Name6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)c(C)nn4C)cc3ccncc23)CC1.CCn1ncc2cc(-c3cc(NC4CCN(S(=O)(=O)CC)CC4)c4cnccc4c3)ccc21.CCn1ncc2cc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)ccc21.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1.Cc1nn(C)c2ccc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)cc12
InChIInChI=1S/2C25H29N5O2S.2C24H27N5O2S.C21H22F2N4O2S/c1-4-33(31,32)30-11-8-21(9-12-30)27-24-15-20(13-19-7-10-26-16-23(19)24)18-5-6-25-22(14-18)17(2)28-29(25)3;1-3-30-25-6-5-18(13-21(25)16-27-30)20-14-19-7-10-26-17-23(19)24(15-20)28-22-8-11-29(12-9-22)33(31,32)4-2;1-16-21-13-17(4-5-24(21)28(2)27-16)19-12-18-6-9-25-15-22(18)23(14-19)26-20-7-10-29(11-8-20)32(3,30)31;1-3-29-24-5-4-17(12-20(24)15-26-29)19-13-18-6-9-25-16-22(18)23(14-19)27-21-7-10-28(11-8-21)32(2,30)31;1-30(28,29)27-8-5-17(6-9-27)26-20-11-16(10-14-4-7-24-13-18(14)20)15-2-3-19(21(22)23)25-12-15/h5-7,10,13-16,21,27H,4,8-9,11-12H2,1-3H3;5-7,10,13-17,22,28H,3-4,8-9,11-12H2,1-2H3;4-6,9,12-15,20,26H,7-8,10-11H2,1-3H3;4-6,9,12-16,21,27H,3,7-8,10-11H2,1-2H3;2-4,7,10-13,17,21,26H,5-6,8-9H2,1H3
InChIKeyMKKYRVQLTLLROG-UHFFFAOYSA-N
XLogP20.93
TPSA395.67 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms160
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002258.87
LogP ≤ 520.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Analyze 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 159592666) is 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)c(C)nn4C)cc3ccncc23)CC1.CCn1ncc2cc(-c3cc(NC4CCN(S(=O)(=O)CC)CC4)c4cnccc4c3)ccc21.CCn1ncc2cc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)ccc21.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1.Cc1nn(C)c2ccc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)cc12.
What is the InChIKey of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is MKKYRVQLTLLROG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29N5O2S.2C24H27N5O2S.C21H22F2N4O2S/c1-4-33(31,32)30-11-8-21(9-12-30)27-24-15-20(13-19-7-10-26-16-23(19)24)18-5-6-25-22(14-18)17(2)28-29(25)3;1-3-30-25-6-5-18(13-21(25)16-27-30)20-14-19-7-10-26-17-23(19)24(15-20)28-22-8-11-29(12-9-22)33(31,32)4-2;1-16-21-13-17(4-5-24(21)28(2)27-16)19-12-18-6-9-25-15-22(18)23(14-19)26-20-7-10-29(11-8-20)32(3,30)31;1-3-29-24-5-4-17(12-20(24)15-26-29)19-13-18-6-9-25-16-22(18)23(14-19)27-21-7-10-28(11-8-21)32(2,30)31;1-30(28,29)27-8-5-17(6-9-27)26-20-11-16(10-14-4-7-24-13-18(14)20)15-2-3-19(21(22)23)25-12-15/h5-7,10,13-16,21,27H,4,8-9,11-12H2,1-3H3;5-7,10,13-17,22,28H,3-4,8-9,11-12H2,1-2H3;4-6,9,12-15,20,26H,7-8,10-11H2,1-3H3;4-6,9,12-16,21,27H,3,7-8,10-11H2,1-2H3;2-4,7,10-13,17,21,26H,5-6,8-9H2,1H3.
What are the key properties of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 2258.87 g/mol, XLogP of 20.93, 25 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 159592666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).