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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C66H62F2N12O5 — CID 158323165

IUPACcis-(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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCCc1cc(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.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3ccccc3CCO)cc(N)c2cn1
InChIInChI=1S/C23H22FN5O2.C22H20N4O2.C21H20FN3O/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;1-2-12-5-3-4-6-15(12)13-7-14-9-20(24-11-17(14)19(23)8-13)25-21(26)16-10-18(16)22/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);3-9,11,16,18H,2,10,23H2,1H3,(H,24,25,26)/t12?,16-,17+;2*16-,18+/m111/s1
InChIKeyGPCBWHGFVPEGEY-MBEKRVTLSA-N
MW1141.30 g/mol
LogP11.69
Rot. Bonds15

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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 158323165) has the molecular formula C66H62F2N12O5 and a molecular weight of 1141.30 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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID158323165
Molecular FormulaC66H62F2N12O5
Molecular Weight1141.30 g/mol
Exact Mass1140.49
IUPAC Namecis-(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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCCc1cc(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.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3ccccc3CCO)cc(N)c2cn1
InChIInChI=1S/C23H22FN5O2.C22H20N4O2.C21H20FN3O/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;1-2-12-5-3-4-6-15(12)13-7-14-9-20(24-11-17(14)19(23)8-13)25-21(26)16-10-18(16)22/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);3-9,11,16,18H,2,10,23H2,1H3,(H,24,25,26)/t12?,16-,17+;2*16-,18+/m111/s1
InChIKeyGPCBWHGFVPEGEY-MBEKRVTLSA-N
XLogP11.69
TPSA293.96 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.30
LogP ≤ 511.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethylpyridin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921410
N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 142447997
trans-N-(8-amino-6-(4-ethylpyridin-3-yl)-2,7-naphthyridin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 140921545
N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342957
(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethylpyridin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342958
N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342965
N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342973
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342975
N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 135343136
trans-(1R,2R)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 135343138
N-[8-amino-6-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135343299
trans-(1S,2R)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 140921236

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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 158323165) 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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]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.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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is GPCBWHGFVPEGEY-MBEKRVTLSA-N. The full InChI is InChI=1S/C23H22FN5O2.C22H20N4O2.C21H20FN3O/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;1-2-12-5-3-4-6-15(12)13-7-14-9-20(24-11-17(14)19(23)8-13)25-21(26)16-10-18(16)22/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);3-9,11,16,18H,2,10,23H2,1H3,(H,24,25,26)/t12?,16-,17+;2*16-,18+/m111/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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 1141.30 g/mol, XLogP of 11.69, 15 rotatable bonds, 7 hydrogen bond donors, and 14 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-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 158323165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).