3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C95H101F3N16O8S4 — CID 158736619

IUPAC3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(C4CC4)c3)cc3ccncc23)CC1.CCc1cc(C#N)cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)c1.CS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(C(F)F)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CF)c3)cc3ccncc23)CC1
InChIInChI=1S/C26H28N4O2S.C25H28N4O2S.C23H22F2N4O2S.C21H23FN4O2S/c1-2-33(31,32)30-9-6-24(7-10-30)29-26-15-23(13-20-5-8-28-17-25(20)26)22-12-18(16-27)11-21(14-22)19-3-4-19;1-3-18-11-19(16-26)13-21(12-18)22-14-20-5-8-27-17-24(20)25(15-22)28-23-6-9-29(10-7-23)32(30,31)4-2;1-32(30,31)29-6-3-20(4-7-29)28-22-12-18(10-16-2-5-27-14-21(16)22)17-8-15(13-26)9-19(11-17)23(24)25;1-29(27,28)26-6-3-19(4-7-26)25-21-10-17(9-16-2-5-23-14-20(16)21)18-8-15(11-22)12-24-13-18/h5,8,11-15,17,19,24,29H,2-4,6-7,9-10H2,1H3;5,8,11-15,17,23,28H,3-4,6-7,9-10H2,1-2H3;2,5,8-12,14,20,23,28H,3-4,6-7H2,1H3;2,5,8-10,12-14,19,25H,3-4,6-7,11H2,1H3
InChIKeyILTJUDYHLUMMIL-UHFFFAOYSA-N
MW1780.22 g/mol
LogP17.59
Rot. Bonds22

About 3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 158736619) has the molecular formula C95H101F3N16O8S4 and a molecular weight of 1780.22 g/mol. Its IUPAC name is 3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID158736619
Molecular FormulaC95H101F3N16O8S4
Molecular Weight1780.22 g/mol
Exact Mass1778.68
IUPAC Name3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(C4CC4)c3)cc3ccncc23)CC1.CCc1cc(C#N)cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)c1.CS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(C(F)F)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CF)c3)cc3ccncc23)CC1
InChIInChI=1S/C26H28N4O2S.C25H28N4O2S.C23H22F2N4O2S.C21H23FN4O2S/c1-2-33(31,32)30-9-6-24(7-10-30)29-26-15-23(13-20-5-8-28-17-25(20)26)22-12-18(16-27)11-21(14-22)19-3-4-19;1-3-18-11-19(16-26)13-21(12-18)22-14-20-5-8-27-17-24(20)25(15-22)28-23-6-9-29(10-7-23)32(30,31)4-2;1-32(30,31)29-6-3-20(4-7-29)28-22-12-18(10-16-2-5-27-14-21(16)22)17-8-15(13-26)9-19(11-17)23(24)25;1-29(27,28)26-6-3-19(4-7-26)25-21-10-17(9-16-2-5-23-14-20(16)21)18-8-15(11-22)12-24-13-18/h5,8,11-15,17,19,24,29H,2-4,6-7,9-10H2,1H3;5,8,11-15,17,23,28H,3-4,6-7,9-10H2,1-2H3;2,5,8-12,14,20,23,28H,3-4,6-7H2,1H3;2,5,8-10,12-14,19,25H,3-4,6-7,11H2,1H3
InChIKeyILTJUDYHLUMMIL-UHFFFAOYSA-N
XLogP17.59
TPSA333.46 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001780.22
LogP ≤ 517.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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

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Related Compounds

5-[8-[(1-Ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
CID 45274654
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
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
6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534773
4-[8-[(1-Cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
CID 59534793
5-[8-[(1-Butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
CID 59534798
N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine
CID 59534799
5-[8-[[1-(Cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile
CID 59534808

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 158736619) is 3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(C4CC4)c3)cc3ccncc23)CC1.CCc1cc(C#N)cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)c1.CS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)cc(C(F)F)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CF)c3)cc3ccncc23)CC1.
What is the InChIKey of 3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is ILTJUDYHLUMMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S.C25H28N4O2S.C23H22F2N4O2S.C21H23FN4O2S/c1-2-33(31,32)30-9-6-24(7-10-30)29-26-15-23(13-20-5-8-28-17-25(20)26)22-12-18(16-27)11-21(14-22)19-3-4-19;1-3-18-11-19(16-26)13-21(12-18)22-14-20-5-8-27-17-24(20)25(15-22)28-23-6-9-29(10-7-23)32(30,31)4-2;1-32(30,31)29-6-3-20(4-7-29)28-22-12-18(10-16-2-5-27-14-21(16)22)17-8-15(13-26)9-19(11-17)23(24)25;1-29(27,28)26-6-3-19(4-7-26)25-21-10-17(9-16-2-5-23-14-20(16)21)18-8-15(11-22)12-24-13-18/h5,8,11-15,17,19,24,29H,2-4,6-7,9-10H2,1H3;5,8,11-15,17,23,28H,3-4,6-7,9-10H2,1-2H3;2,5,8-12,14,20,23,28H,3-4,6-7H2,1H3;2,5,8-10,12-14,19,25H,3-4,6-7,11H2,1H3.
What are the key properties of 3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 1780.22 g/mol, XLogP of 17.59, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-(difluoromethyl)-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-ethyl-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 158736619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).