About 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide
5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide (PubChem CID 10121071) has the molecular formula C31H30FN7O2S
and a molecular weight of 583.69 g/mol. Its IUPAC name is 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide |
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| PubChem CID | 10121071 |
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| Molecular Formula | C31H30FN7O2S |
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| Molecular Weight | 583.69 g/mol |
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| Exact Mass | 583.22 |
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| IUPAC Name | 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide |
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| SMILES | Cc1ncsc1CCNC(=O)c1cnc(N2CCN(C(=O)c3c(-c4ccccc4)n(C)c4ccc(F)cc34)CC2)cn1 |
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| InChI | InChI=1S/C31H30FN7O2S/c1-20-26(42-19-36-20)10-11-33-30(40)24-17-35-27(18-34-24)38-12-14-39(15-13-38)31(41)28-23-16-22(32)8-9-25(23)37(2)29(28)21-6-4-3-5-7-21/h3-9,16-19H,10-15H2,1-2H3,(H,33,40) |
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| InChIKey | HNDUDUWDDINZEM-UHFFFAOYSA-N |
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| XLogP | 4.47 |
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| TPSA | 96.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 583.69 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide (CID 10121071) is 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide is Cc1ncsc1CCNC(=O)c1cnc(N2CCN(C(=O)c3c(-c4ccccc4)n(C)c4ccc(F)cc34)CC2)cn1.
What is the InChIKey of 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide?
The InChIKey is HNDUDUWDDINZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2S/c1-20-26(42-19-36-20)10-11-33-30(40)24-17-35-27(18-34-24)38-12-14-39(15-13-38)31(41)28-23-16-22(32)8-9-25(23)37(2)29(28)21-6-4-3-5-7-21/h3-9,16-19H,10-15H2,1-2H3,(H,33,40).
What are the key properties of 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide?
5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 10121071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).