3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile

C120H102F3N19O12S — CID 159074538

IUPAC3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESCn1nccc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)CO)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CN(C(=O)CO)C3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CN(C(=O)c4ccc(C(F)(F)F)nc4)C3)c3cnccc3c2)c1
InChIInChI=1S/C26H17F3N4O2.C26H23N5O2.C24H24N4O2S.C23H21N3O3.C21H17N3O3/c27-26(28,29)24-5-4-19(12-32-24)25(34)33-14-21(15-33)35-23-10-20(9-18-6-7-31-13-22(18)23)17-3-1-2-16(8-17)11-30;1-30-24(6-10-29-30)26(32)31-11-7-22(8-12-31)33-25-15-21(14-20-5-9-28-17-23(20)25)19-4-2-3-18(13-19)16-27;25-15-17-2-1-3-18(12-17)20-13-19-6-9-26-16-23(19)24(14-20)27-21-7-10-28(11-8-21)31(29,30)22-4-5-22;24-13-16-2-1-3-17(10-16)19-11-18-4-7-25-14-21(18)22(12-19)29-20-5-8-26(9-6-20)23(28)15-27;22-9-14-2-1-3-15(6-14)17-7-16-4-5-23-10-19(16)20(8-17)27-18-11-24(12-18)21(26)13-25/h1-10,12-13,21H,14-15H2;2-6,9-10,13-15,17,22H,7-8,11-12H2,1H3;1-3,6,9,12-14,16,21-22,27H,4-5,7-8,10-11H2;1-4,7,10-12,14,20,27H,5-6,8-9,15H2;1-8,10,18,25H,11-13H2
InChIKeyKABVUVVGPQWWKF-UHFFFAOYSA-N
MW2091.32 g/mol
LogP18.91
Rot. Bonds21

About 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile

3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 159074538) has the molecular formula C120H102F3N19O12S and a molecular weight of 2091.32 g/mol. Its IUPAC name is 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
PubChem CID159074538
Molecular FormulaC120H102F3N19O12S
Molecular Weight2091.32 g/mol
Exact Mass2089.76
IUPAC Name3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESCn1nccc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)CO)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CN(C(=O)CO)C3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CN(C(=O)c4ccc(C(F)(F)F)nc4)C3)c3cnccc3c2)c1
InChIInChI=1S/C26H17F3N4O2.C26H23N5O2.C24H24N4O2S.C23H21N3O3.C21H17N3O3/c27-26(28,29)24-5-4-19(12-32-24)25(34)33-14-21(15-33)35-23-10-20(9-18-6-7-31-13-22(18)23)17-3-1-2-16(8-17)11-30;1-30-24(6-10-29-30)26(32)31-11-7-22(8-12-31)33-25-15-21(14-20-5-9-28-17-23(20)25)19-4-2-3-18(13-19)16-27;25-15-17-2-1-3-18(12-17)20-13-19-6-9-26-16-23(19)24(14-20)27-21-7-10-28(11-8-21)31(29,30)22-4-5-22;24-13-16-2-1-3-17(10-16)19-11-18-4-7-25-14-21(18)22(12-19)29-20-5-8-26(9-6-20)23(28)15-27;22-9-14-2-1-3-15(6-14)17-7-16-4-5-23-10-19(16)20(8-17)27-18-11-24(12-18)21(26)13-25/h1-10,12-13,21H,14-15H2;2-6,9-10,13-15,17,22H,7-8,11-12H2,1H3;1-3,6,9,12-14,16,21-22,27H,4-5,7-8,10-11H2;1-4,7,10-12,14,20,27H,5-6,8-9,15H2;1-8,10,18,25H,11-13H2
InChIKeyKABVUVVGPQWWKF-UHFFFAOYSA-N
XLogP18.91
TPSA422.14 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002091.32
LogP ≤ 518.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Analyze 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile with MolForge

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Related Compounds

(E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
CID 157437326
3-[8-[(1-Cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile
CID 157677356
2-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]acetonitrile;3-[8-[[1-(2-cyclopropylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-phenylisoquinolin-8-amine;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 158842155
[3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 157142942
N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide;2-[4-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]acetonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophene-2-carbonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-phenylisoquinolin-8-amine;3-[8-[1-(pyridazine-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
CID 158024759
6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 158237016
3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;3-[8-[1-[5-(dimethylamino)-4-oxopentanoyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[4-(2-methylpyrazol-3-yl)-4-oxobutanoyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 158539358
2-[4-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]acetonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophene-2-carbonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-phenylisoquinolin-8-amine;3-[8-[1-[4-(2-methylpyrazol-3-yl)-4-oxobutanoyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridazine-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
CID 158748069
3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 159200916
3-[8-[[1-(Cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridazin-4-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile
CID 159529048
3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile
CID 160572089
3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 160954602

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile (CID 159074538) is 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile is Cn1nccc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)CO)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CN(C(=O)CO)C3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CN(C(=O)c4ccc(C(F)(F)F)nc4)C3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
The InChIKey is KABVUVVGPQWWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O2.C26H23N5O2.C24H24N4O2S.C23H21N3O3.C21H17N3O3/c27-26(28,29)24-5-4-19(12-32-24)25(34)33-14-21(15-33)35-23-10-20(9-18-6-7-31-13-22(18)23)17-3-1-2-16(8-17)11-30;1-30-24(6-10-29-30)26(32)31-11-7-22(8-12-31)33-25-15-21(14-20-5-9-28-17-23(20)25)19-4-2-3-18(13-19)16-27;25-15-17-2-1-3-18(12-17)20-13-19-6-9-26-16-23(19)24(14-20)27-21-7-10-28(11-8-21)31(29,30)22-4-5-22;24-13-16-2-1-3-17(10-16)19-11-18-4-7-25-14-21(18)22(12-19)29-20-5-8-26(9-6-20)23(28)15-27;22-9-14-2-1-3-15(6-14)17-7-16-4-5-23-10-19(16)20(8-17)27-18-11-24(12-18)21(26)13-25/h1-10,12-13,21H,14-15H2;2-6,9-10,13-15,17,22H,7-8,11-12H2,1H3;1-3,6,9,12-14,16,21-22,27H,4-5,7-8,10-11H2;1-4,7,10-12,14,20,27H,5-6,8-9,15H2;1-8,10,18,25H,11-13H2.
What are the key properties of 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 2091.32 g/mol, XLogP of 18.91, 21 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 159074538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).