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

C104H99F4N21O7 — CID 160897545

IUPACcis-(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
SMILESCC(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
InChIInChI=1S/C23H23N5O2.C22H18F2N4O.C20H18FN3O.C20H19N5O.C19H21FN4O2/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/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)/t16-,17+;14-,16+;15-,17+;14-,15+;11?,13-,15+/m11011/s1
InChIKeySPBNPTYFDPZEKM-YYGMHWNXSA-N
MW1831.07 g/mol
LogP18.97
Rot. Bonds20

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-(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 (PubChem CID 160897545) has the molecular formula C104H99F4N21O7 and a molecular weight of 1831.07 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.

Molecular Properties

Compound Namecis-(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
PubChem CID160897545
Molecular FormulaC104H99F4N21O7
Molecular Weight1831.07 g/mol
Exact Mass1829.80
IUPAC Namecis-(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
SMILESCC(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
InChIInChI=1S/C23H23N5O2.C22H18F2N4O.C20H18FN3O.C20H19N5O.C19H21FN4O2/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/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)/t16-,17+;14-,16+;15-,17+;14-,15+;11?,13-,15+/m11011/s1
InChIKeySPBNPTYFDPZEKM-YYGMHWNXSA-N
XLogP18.97
TPSA458.78 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001831.07
LogP ≤ 518.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 160897545) 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.
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?
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 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.
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?
The InChIKey is SPBNPTYFDPZEKM-YYGMHWNXSA-N. The full InChI is InChI=1S/C23H23N5O2.C22H18F2N4O.C20H18FN3O.C20H19N5O.C19H21FN4O2/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/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)/t16-,17+;14-,16+;15-,17+;14-,15+;11?,13-,15+/m11011/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-(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 has a molecular weight of 1831.07 g/mol, XLogP of 18.97, 20 rotatable bonds, 10 hydrogen bond donors, and 22 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 is sourced from PubChem (CID 160897545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).