5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C121H123F4N21O12S5 — CID 159178892

IUPAC5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C#N)c3)cc3ccncc23)CC1.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CC4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CF)CC3)c3cnccc3c2)ccc1F.N#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)cc1
InChIInChI=1S/C26H27FN4O3S.C26H28N4O3S.C25H25FN4O2S.C22H20F2N4O2S.C22H23N5O2S/c27-25-4-3-18(12-21(25)15-28)20-13-19-5-8-29-16-24(19)26(14-20)30-22-6-9-31(10-7-22)35(32,33)17-23-2-1-11-34-23;27-16-19-3-5-20(6-4-19)22-14-21-7-10-28-17-25(21)26(15-22)29-23-8-11-30(12-9-23)34(31,32)18-24-2-1-13-33-24;26-24-4-3-18(11-21(24)14-27)20-12-19-5-8-28-15-23(19)25(13-20)29-22-6-9-30(10-7-22)33(31,32)16-17-1-2-17;23-14-31(29,30)28-7-4-19(5-8-28)27-22-11-17(10-16-3-6-26-13-20(16)22)15-1-2-21(24)18(9-15)12-25;1-2-30(28,29)27-7-4-20(5-8-27)26-22-11-18(10-17-3-6-24-15-21(17)22)19-9-16(12-23)13-25-14-19/h3-5,8,12-14,16,22-23,30H,1-2,6-7,9-11,17H2;3-7,10,14-15,17,23-24,29H,1-2,8-9,11-13,18H2;3-5,8,11-13,15,17,22,29H,1-2,6-7,9-10,16H2;1-3,6,9-11,13,19,27H,4-5,7-8,14H2;3,6,9-11,13-15,20,26H,2,4-5,7-8H2,1H3
InChIKeyKMQBJPLRNTUIAG-UHFFFAOYSA-N
MW2299.78 g/mol
LogP20.43
Rot. Bonds28

About 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 159178892) has the molecular formula C121H123F4N21O12S5 and a molecular weight of 2299.78 g/mol. Its IUPAC name is 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID159178892
Molecular FormulaC121H123F4N21O12S5
Molecular Weight2299.78 g/mol
Exact Mass2297.82
IUPAC Name5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C#N)c3)cc3ccncc23)CC1.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CC4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CF)CC3)c3cnccc3c2)ccc1F.N#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)cc1
InChIInChI=1S/C26H27FN4O3S.C26H28N4O3S.C25H25FN4O2S.C22H20F2N4O2S.C22H23N5O2S/c27-25-4-3-18(12-21(25)15-28)20-13-19-5-8-29-16-24(19)26(14-20)30-22-6-9-31(10-7-22)35(32,33)17-23-2-1-11-34-23;27-16-19-3-5-20(6-4-19)22-14-21-7-10-28-17-25(21)26(15-22)29-23-8-11-30(12-9-23)34(31,32)18-24-2-1-13-33-24;26-24-4-3-18(11-21(24)14-27)20-12-19-5-8-28-15-23(19)25(13-20)29-22-6-9-30(10-7-22)33(31,32)16-17-1-2-17;23-14-31(29,30)28-7-4-19(5-8-28)27-22-11-17(10-16-3-6-26-13-20(16)22)15-1-2-21(24)18(9-15)12-25;1-2-30(28,29)27-7-4-20(5-8-27)26-22-11-18(10-17-3-6-24-15-21(17)22)19-9-16(12-23)13-25-14-19/h3-5,8,12-14,16,22-23,30H,1-2,6-7,9-11,17H2;3-7,10,14-15,17,23-24,29H,1-2,8-9,11-13,18H2;3-5,8,11-13,15,17,22,29H,1-2,6-7,9-10,16H2;1-3,6,9-11,13,19,27H,4-5,7-8,14H2;3,6,9-11,13-15,20,26H,2,4-5,7-8H2,1H3
InChIKeyKMQBJPLRNTUIAG-UHFFFAOYSA-N
XLogP20.43
TPSA461.80 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002299.78
LogP ≤ 520.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Analyze 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 159178892) is 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C#N)c3)cc3ccncc23)CC1.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CC4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CF)CC3)c3cnccc3c2)ccc1F.N#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)cc1.
What is the InChIKey of 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is KMQBJPLRNTUIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S.C26H28N4O3S.C25H25FN4O2S.C22H20F2N4O2S.C22H23N5O2S/c27-25-4-3-18(12-21(25)15-28)20-13-19-5-8-29-16-24(19)26(14-20)30-22-6-9-31(10-7-22)35(32,33)17-23-2-1-11-34-23;27-16-19-3-5-20(6-4-19)22-14-21-7-10-28-17-25(21)26(15-22)29-23-8-11-30(12-9-23)34(31,32)18-24-2-1-13-33-24;26-24-4-3-18(11-21(24)14-27)20-12-19-5-8-28-15-23(19)25(13-20)29-22-6-9-30(10-7-22)33(31,32)16-17-1-2-17;23-14-31(29,30)28-7-4-19(5-8-28)27-22-11-17(10-16-3-6-26-13-20(16)22)15-1-2-21(24)18(9-15)12-25;1-2-30(28,29)27-7-4-20(5-8-27)26-22-11-18(10-17-3-6-24-15-21(17)22)19-9-16(12-23)13-25-14-19/h3-5,8,12-14,16,22-23,30H,1-2,6-7,9-11,17H2;3-7,10,14-15,17,23-24,29H,1-2,8-9,11-13,18H2;3-5,8,11-13,15,17,22,29H,1-2,6-7,9-10,16H2;1-3,6,9-11,13,19,27H,4-5,7-8,14H2;3,6,9-11,13-15,20,26H,2,4-5,7-8H2,1H3.
What are the key properties of 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2299.78 g/mol, XLogP of 20.43, 28 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 159178892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).