N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
C83H71FN16O7S — CID 157423557
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC.COc1cccc2c(C)c([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1c(C#N)c2cccc(F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(-c3cccs3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H23N5O2S.C27H25N5O3.C26H19FN6O2.CH4/c1-18(31-28(35)25-19(2)32-33-15-8-14-30-27(25)33)23-17-20-9-6-12-22(24-13-7-16-37-24)26(20)29(36)34(23)21-10-4-3-5-11-21;1-16-20-12-8-13-21(35-4)23(20)27(34)32(19-10-6-5-7-11-19)24(16)18(3)29-26(33)22-17(2)30-31-15-9-14-28-25(22)31;1-15-21(24-29-12-7-13-32(24)31-15)25(34)30-16(2)23-19(14-28)18-10-6-11-20(27)22(18)26(35)33(23)17-8-4-3-5-9-17;/h3-18H,1-2H3,(H,31,35);5-15,18H,1-4H3,(H,29,33);3-13,16H,1-2H3,(H,30,34);1H4/t2*18-;16-;/m000./s1
InChIKeyBPRRYWAIJOQEDH-ZMHNQHSFSA-N
MW1455.65 g/mol
LogP14.19
Rot. Bonds14
About N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157423557) has the molecular formula C83H71FN16O7S and a molecular weight of 1455.65 g/mol. Its IUPAC name is N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
|---|---|
| PubChem CID | 157423557 |
| Molecular Formula | C83H71FN16O7S |
| Molecular Weight | 1455.65 g/mol |
| Exact Mass | 1454.54 |
| IUPAC Name | N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| SMILES | C.COc1cccc2c(C)c([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1c(C#N)c2cccc(F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(-c3cccs3)c2c(=O)n1-c1ccccc1 |
| InChI | InChI=1S/C29H23N5O2S.C27H25N5O3.C26H19FN6O2.CH4/c1-18(31-28(35)25-19(2)32-33-15-8-14-30-27(25)33)23-17-20-9-6-12-22(24-13-7-16-37-24)26(20)29(36)34(23)21-10-4-3-5-11-21;1-16-20-12-8-13-21(35-4)23(20)27(34)32(19-10-6-5-7-11-19)24(16)18(3)29-26(33)22-17(2)30-31-15-9-14-28-25(22)31;1-15-21(24-29-12-7-13-32(24)31-15)25(34)30-16(2)23-19(14-28)18-10-6-11-20(27)22(18)26(35)33(23)17-8-4-3-5-9-17;/h3-18H,1-2H3,(H,31,35);5-15,18H,1-4H3,(H,29,33);3-13,16H,1-2H3,(H,30,34);1H4/t2*18-;16-;/m000./s1 |
| InChIKey | BPRRYWAIJOQEDH-ZMHNQHSFSA-N |
| XLogP | 14.19 |
| TPSA | 276.89 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 108 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1455.65 |
| LogP ≤ 5 | 14.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157423557) is N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C.COc1cccc2c(C)c([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1c(C#N)c2cccc(F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(-c3cccs3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BPRRYWAIJOQEDH-ZMHNQHSFSA-N. The full InChI is InChI=1S/C29H23N5O2S.C27H25N5O3.C26H19FN6O2.CH4/c1-18(31-28(35)25-19(2)32-33-15-8-14-30-27(25)33)23-17-20-9-6-12-22(24-13-7-16-37-24)26(20)29(36)34(23)21-10-4-3-5-11-21;1-16-20-12-8-13-21(35-4)23(20)27(34)32(19-10-6-5-7-11-19)24(16)18(3)29-26(33)22-17(2)30-31-15-9-14-28-25(22)31;1-15-21(24-29-12-7-13-32(24)31-15)25(34)30-16(2)23-19(14-28)18-10-6-11-20(27)22(18)26(35)33(23)17-8-4-3-5-9-17;/h3-18H,1-2H3,(H,31,35);5-15,18H,1-4H3,(H,29,33);3-13,16H,1-2H3,(H,30,34);1H4/t2*18-;16-;/m000./s1.
What are the key properties of N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1455.65 g/mol, XLogP of 14.19, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157423557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157423557 — identifiers, structure, computed properties (public domain)
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