cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C122H114F4N26O8S — CID 161260602

About cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 161260602) has the molecular formula C122H114F4N26O8S and a molecular weight of 2180.49 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 161260602
• Molecular Formula: C122H114F4N26O8S
• Molecular Weight: 2180.49 g/mol
• Exact Mass: 2178.90
• IUPAC Name: cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: CC(F)(F)c1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCOc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)cn1.Cc1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)n1C.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3F)cc2c1.Cc1cnsc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
• InChI: InChI=1S/C23H23N5O2.C22H18F2N4O.C20H18FN3O.C20H19N5O.C19H21FN4O2.C18H15N5OS/c1-3-13-9-22(30-4-2)27-11-18(13)14-5-15-8-21(26-12-19(15)20(25)7-14)28-23(29)17-6-16(17)10-24;1-22(23,24)18-5-3-2-4-15(18)12-6-13-9-20(27-11-17(13)19(26)8-12)28-21(29)16-7-14(16)10-25;1-11-4-2-3-5-14(11)12-6-13-8-19(23-10-16(13)18(22)7-12)24-20(25)15-9-17(15)21;1-11-3-4-18(25(11)2)13-5-12-8-19(23-10-16(12)17(22)7-13)24-20(26)15-6-14(15)9-21;1-2-11-3-4-18(25)24(11)12-5-10-6-17(22-9-14(10)16(21)7-12)23-19(26)13-8-15(13)20;1-9-7-22-25-17(9)11-2-10-5-16(21-8-14(10)15(20)4-11)23-18(24)13-3-12(13)6-19/h5,7-9,11-12,16-17H,3-4,6,25H2,1-2H3,(H,26,28,29);2-6,8-9,11,14,16H,7,26H2,1H3,(H,27,28,29);2-8,10,15,17H,9,22H2,1H3,(H,23,24,25);3-5,7-8,10,14-15H,6,22H2,1-2H3,(H,23,24,26);5-7,9,11,13,15H,2-4,8,21H2,1H3,(H,22,23,26);2,4-5,7-8,12-13H,3,20H2,1H3,(H,21,23,24)/t16-,17+;14-,16+;15-,17+;14-,15+;11?,13-,15+;12-,13+/m110110/s1
• InChIKey: VCMOKJJYGDSUTF-RCKRMOCGSA-N
• XLogP: 22.32
• TPSA: 563.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2180.49
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 161260602) is cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CC(F)(F)c1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCOc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)cn1.Cc1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)n1C.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3F)cc2c1.Cc1cnsc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.

What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is VCMOKJJYGDSUTF-RCKRMOCGSA-N. The full InChI is InChI=1S/C23H23N5O2.C22H18F2N4O.C20H18FN3O.C20H19N5O.C19H21FN4O2.C18H15N5OS/c1-3-13-9-22(30-4-2)27-11-18(13)14-5-15-8-21(26-12-19(15)20(25)7-14)28-23(29)17-6-16(17)10-24;1-22(23,24)18-5-3-2-4-15(18)12-6-13-9-20(27-11-17(13)19(26)8-12)28-21(29)16-7-14(16)10-25;1-11-4-2-3-5-14(11)12-6-13-8-19(23-10-16(13)18(22)7-12)24-20(25)15-9-17(15)21;1-11-3-4-18(25(11)2)13-5-12-8-19(23-10-16(12)17(22)7-13)24-20(26)15-6-14(15)9-21;1-2-11-3-4-18(25)24(11)12-5-10-6-17(22-9-14(10)16(21)7-12)23-19(26)13-8-15(13)20;1-9-7-22-25-17(9)11-2-10-5-16(21-8-14(10)15(20)4-11)23-18(24)13-3-12(13)6-19/h5,7-9,11-12,16-17H,3-4,6,25H2,1-2H3,(H,26,28,29);2-6,8-9,11,14,16H,7,26H2,1H3,(H,27,28,29);2-8,10,15,17H,9,22H2,1H3,(H,23,24,25);3-5,7-8,10,14-15H,6,22H2,1-2H3,(H,23,24,26);5-7,9,11,13,15H,2-4,8,21H2,1H3,(H,22,23,26);2,4-5,7-8,12-13H,3,20H2,1H3,(H,21,23,24)/t16-,17+;14-,16+;15-,17+;14-,15+;11?,13-,15+;12-,13+/m110110/s1.

What are the key properties of cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 2180.49 g/mol, XLogP of 22.32, 23 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 161260602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).