(1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine
C144H134F6N32O4 — CID 160781873
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine
SMILESCc1ccccc1-c1cc2cc(NC(=O)[C@@H]3[C@@H](C)[C@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3[C@H](C)[C@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3[C@@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.[C-]#[N+][C@@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1.[C-]#[N+][C@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1
InChIInChI=1S/4C25H24FN5O.2C22H19FN6/c4*1-13-6-4-5-7-17(13)18-8-15-9-20(28-11-19(15)24(27)23(18)26)30-25(32)22-14(2)21(22)16-10-29-31(3)12-16;2*1-13-6-4-5-7-17(13)18-8-15-9-20(26-11-19(15)22(24)21(18)23)28-16-10-27-29(12-16)14(2)25-3/h4*4-12,14,21-22H,27H2,1-3H3,(H,28,30,32);2*4-12,14H,24H2,1-2H3,(H,26,28)/t2*14-,21+,22-;2*14-,21-,22+;2*14-/m101010/s1
InChIKeySARMJUXOOXRJGO-BTRGUUBUSA-N
MW2490.86 g/mol
LogP29.23
Rot. Bonds24
About (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine
(1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine (PubChem CID 160781873) has the molecular formula C144H134F6N32O4 and a molecular weight of 2490.86 g/mol. Its IUPAC name is (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine.
Molecular Properties
| Compound Name | (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine |
|---|---|
| PubChem CID | 160781873 |
| Molecular Formula | C144H134F6N32O4 |
| Molecular Weight | 2490.86 g/mol |
| Exact Mass | 2489.12 |
| IUPAC Name | (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine |
| SMILES | Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3[C@@H](C)[C@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3[C@H](C)[C@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3[C@@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.[C-]#[N+][C@@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1.[C-]#[N+][C@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1 |
| InChI | InChI=1S/4C25H24FN5O.2C22H19FN6/c4*1-13-6-4-5-7-17(13)18-8-15-9-20(28-11-19(15)24(27)23(18)26)30-25(32)22-14(2)21(22)16-10-29-31(3)12-16;2*1-13-6-4-5-7-17(13)18-8-15-9-20(26-11-19(15)22(24)21(18)23)28-16-10-27-29(12-16)14(2)25-3/h4*4-12,14,21-22H,27H2,1-3H3,(H,28,30,32);2*4-12,14H,24H2,1-2H3,(H,26,28)/t2*14-,21+,22-;2*14-,21-,22+;2*14-/m101010/s1 |
| InChIKey | SARMJUXOOXRJGO-BTRGUUBUSA-N |
| XLogP | 29.23 |
| TPSA | 489.56 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 186 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2490.86 |
| LogP ≤ 5 | 29.23 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?
The IUPAC name of (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine (CID 160781873) is (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine.
What is the SMILES notation for (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?
The canonical SMILES for (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine is Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3[C@@H](C)[C@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3[C@H](C)[C@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3[C@@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.[C-]#[N+][C@@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1.[C-]#[N+][C@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1.
What is the InChIKey of (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?
The InChIKey is SARMJUXOOXRJGO-BTRGUUBUSA-N. The full InChI is InChI=1S/4C25H24FN5O.2C22H19FN6/c4*1-13-6-4-5-7-17(13)18-8-15-9-20(28-11-19(15)24(27)23(18)26)30-25(32)22-14(2)21(22)16-10-29-31(3)12-16;2*1-13-6-4-5-7-17(13)18-8-15-9-20(26-11-19(15)22(24)21(18)23)28-16-10-27-29(12-16)14(2)25-3/h4*4-12,14,21-22H,27H2,1-3H3,(H,28,30,32);2*4-12,14H,24H2,1-2H3,(H,26,28)/t2*14-,21+,22-;2*14-,21-,22+;2*14-/m101010/s1.
What are the key properties of (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?
(1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine has a molecular weight of 2490.86 g/mol, XLogP of 29.23, 24 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine is sourced from PubChem (CID 160781873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160781873 — identifiers, structure, computed properties (public domain)
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