cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C106H97F2N21O7S — CID 159981233

About cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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 159981233) has the molecular formula C106H97F2N21O7S and a molecular weight of 1847.14 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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: 159981233
• Molecular Formula: C106H97F2N21O7S
• Molecular Weight: 1847.14 g/mol
• Exact Mass: 1845.76
• IUPAC Name: cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: CCc1cc(OC(C)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.Cc1cnsc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3ccccc3CCO)cc(N)c2cn1
• InChI: InChI=1S/C23H22FN5O2.C22H20N4O2.C22H20N4O.C21H20FN3O.C18H15N5OS/c1-3-13-8-22(31-12(2)24)28-10-18(13)14-4-15-7-21(27-11-19(15)20(26)6-14)29-23(30)17-5-16(17)9-25;23-11-16-8-18(16)22(28)26-21-10-15-7-14(9-20(24)19(15)12-25-21)17-4-2-1-3-13(17)5-6-27;1-2-13-5-3-4-6-17(13)14-7-15-10-21(25-12-19(15)20(24)9-14)26-22(27)18-8-16(18)11-23;1-2-12-5-3-4-6-15(12)13-7-14-9-20(24-11-17(14)19(23)8-13)25-21(26)16-10-18(16)22;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/h4,6-8,10-12,16-17H,3,5,26H2,1-2H3,(H,27,29,30);1-4,7,9-10,12,16,18,27H,5-6,8,24H2,(H,25,26,28);3-7,9-10,12,16,18H,2,8,24H2,1H3,(H,25,26,27);3-9,11,16,18H,2,10,23H2,1H3,(H,24,25,26);2,4-5,7-8,12-13H,3,20H2,1H3,(H,21,23,24)/t12?,16-,17+;3*16-,18+;12-,13+/m11110/s1
• InChIKey: OFUKGQVYQDTQNN-SBRAXLMISA-N
• XLogP: 19.19
• TPSA: 490.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1847.14
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 159981233) is cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CCc1cc(OC(C)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.Cc1cnsc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3ccccc3CCO)cc(N)c2cn1.

What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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 OFUKGQVYQDTQNN-SBRAXLMISA-N. The full InChI is InChI=1S/C23H22FN5O2.C22H20N4O2.C22H20N4O.C21H20FN3O.C18H15N5OS/c1-3-13-8-22(31-12(2)24)28-10-18(13)14-4-15-7-21(27-11-19(15)20(26)6-14)29-23(30)17-5-16(17)9-25;23-11-16-8-18(16)22(28)26-21-10-15-7-14(9-20(24)19(15)12-25-21)17-4-2-1-3-13(17)5-6-27;1-2-13-5-3-4-6-17(13)14-7-15-10-21(25-12-19(15)20(24)9-14)26-22(27)18-8-16(18)11-23;1-2-12-5-3-4-6-15(12)13-7-14-9-20(24-11-17(14)19(23)8-13)25-21(26)16-10-18(16)22;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/h4,6-8,10-12,16-17H,3,5,26H2,1-2H3,(H,27,29,30);1-4,7,9-10,12,16,18,27H,5-6,8,24H2,(H,25,26,28);3-7,9-10,12,16,18H,2,8,24H2,1H3,(H,25,26,27);3-9,11,16,18H,2,10,23H2,1H3,(H,24,25,26);2,4-5,7-8,12-13H,3,20H2,1H3,(H,21,23,24)/t12?,16-,17+;3*16-,18+;12-,13+/m11110/s1.

What are the key properties of cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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 1847.14 g/mol, XLogP of 19.19, 22 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-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 159981233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).