4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide
C110H98F4N18O12 — CID 159631059
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccc(OC)c3F)cc2)c2cnccn12.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(OC)c3F)cc2)c2cnccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccc(OC)c3F)cc2)c2cnccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(OC)c3F)cc2)c2cnccn12
InChIInChI=1S/C28H24FN5O3.C28H25FN4O3.C27H24FN5O3.C27H25FN4O3/c1-3-6-24(35)33-15-5-8-21(33)27-32-26(22-17-30-14-16-34(22)27)18-10-12-19(13-11-18)28(36)31-20-7-4-9-23(37-2)25(20)29;1-3-6-25(34)32-15-5-7-21(32)28-31-27(22-17-30-14-16-33(22)28)20-12-10-19(11-13-20)18-36-24-9-4-8-23(35-2)26(24)29;1-3-23(34)32-14-5-7-20(32)26-31-25(21-16-29-13-15-33(21)26)17-9-11-18(12-10-17)27(35)30-19-6-4-8-22(36-2)24(19)28;1-3-24(33)31-14-5-6-20(31)27-30-26(21-16-29-13-15-32(21)27)19-11-9-18(10-12-19)17-35-23-8-4-7-22(34-2)25(23)28/h4,7,9-14,16-17,21H,5,8,15H2,1-2H3,(H,31,36);4,8-14,16-17,21H,5,7,15,18H2,1-2H3;3-4,6,8-13,15-16,20H,1,5,7,14H2,2H3,(H,30,35);3-4,7-13,15-16,20H,1,5-6,14,17H2,2H3/t2*21-;2*20-/m0000/s1
InChIKeyMPDASPBZDTZARP-OPKKGWGESA-N
MW1940.10 g/mol
LogP18.91
Rot. Bonds24
About 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide
4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide (PubChem CID 159631059) has the molecular formula C110H98F4N18O12 and a molecular weight of 1940.10 g/mol. Its IUPAC name is 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide.
Molecular Properties
| Compound Name | 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide |
|---|---|
| PubChem CID | 159631059 |
| Molecular Formula | C110H98F4N18O12 |
| Molecular Weight | 1940.10 g/mol |
| Exact Mass | 1938.75 |
| IUPAC Name | 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide |
| SMILES | C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccc(OC)c3F)cc2)c2cnccn12.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(OC)c3F)cc2)c2cnccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccc(OC)c3F)cc2)c2cnccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(OC)c3F)cc2)c2cnccn12 |
| InChI | InChI=1S/C28H24FN5O3.C28H25FN4O3.C27H24FN5O3.C27H25FN4O3/c1-3-6-24(35)33-15-5-8-21(33)27-32-26(22-17-30-14-16-34(22)27)18-10-12-19(13-11-18)28(36)31-20-7-4-9-23(37-2)25(20)29;1-3-6-25(34)32-15-5-7-21(32)28-31-27(22-17-30-14-16-33(22)28)20-12-10-19(11-13-20)18-36-24-9-4-8-23(35-2)26(24)29;1-3-23(34)32-14-5-7-20(32)26-31-25(21-16-29-13-15-33(21)26)17-9-11-18(12-10-17)27(35)30-19-6-4-8-22(36-2)24(19)28;1-3-24(33)31-14-5-6-20(31)27-30-26(21-16-29-13-15-32(21)27)19-11-9-18(10-12-19)17-35-23-8-4-7-22(34-2)25(23)28/h4,7,9-14,16-17,21H,5,8,15H2,1-2H3,(H,31,36);4,8-14,16-17,21H,5,7,15,18H2,1-2H3;3-4,6,8-13,15-16,20H,1,5,7,14H2,2H3,(H,30,35);3-4,7-13,15-16,20H,1,5-6,14,17H2,2H3/t2*21-;2*20-/m0000/s1 |
| InChIKey | MPDASPBZDTZARP-OPKKGWGESA-N |
| XLogP | 18.91 |
| TPSA | 315.58 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 144 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1940.10 |
| LogP ≤ 5 | 18.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide?
The IUPAC name of 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide (CID 159631059) is 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide.
What is the SMILES notation for 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide?
The canonical SMILES for 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccc(OC)c3F)cc2)c2cnccn12.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(OC)c3F)cc2)c2cnccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccc(OC)c3F)cc2)c2cnccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(OC)c3F)cc2)c2cnccn12.
What is the InChIKey of 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide?
The InChIKey is MPDASPBZDTZARP-OPKKGWGESA-N. The full InChI is InChI=1S/C28H24FN5O3.C28H25FN4O3.C27H24FN5O3.C27H25FN4O3/c1-3-6-24(35)33-15-5-8-21(33)27-32-26(22-17-30-14-16-34(22)27)18-10-12-19(13-11-18)28(36)31-20-7-4-9-23(37-2)25(20)29;1-3-6-25(34)32-15-5-7-21(32)28-31-27(22-17-30-14-16-33(22)28)20-12-10-19(11-13-20)18-36-24-9-4-8-23(35-2)26(24)29;1-3-23(34)32-14-5-7-20(32)26-31-25(21-16-29-13-15-33(21)26)17-9-11-18(12-10-17)27(35)30-19-6-4-8-22(36-2)24(19)28;1-3-24(33)31-14-5-6-20(31)27-30-26(21-16-29-13-15-32(21)27)19-11-9-18(10-12-19)17-35-23-8-4-7-22(34-2)25(23)28/h4,7,9-14,16-17,21H,5,8,15H2,1-2H3,(H,31,36);4,8-14,16-17,21H,5,7,15,18H2,1-2H3;3-4,6,8-13,15-16,20H,1,5,7,14H2,2H3,(H,30,35);3-4,7-13,15-16,20H,1,5-6,14,17H2,2H3/t2*21-;2*20-/m0000/s1.
What are the key properties of 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide?
4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide has a molecular weight of 1940.10 g/mol, XLogP of 18.91, 24 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(2-fluoro-3-methoxyphenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide is sourced from PubChem (CID 159631059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159631059 — identifiers, structure, computed properties (public domain)
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