About (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide
(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 135221666) has the molecular formula C30H25F2N5O3
and a molecular weight of 541.56 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide |
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| PubChem CID | 135221666 |
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| Molecular Formula | C30H25F2N5O3 |
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| Molecular Weight | 541.56 g/mol |
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| Exact Mass | 541.19 |
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| IUPAC Name | (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide |
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| SMILES | CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]ccc4c3)c2F)c2ccccc12 |
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| InChI | InChI=1S/C30H25F2N5O3/c1-17(38)29-22-5-2-3-8-25(22)37(35-29)16-27(39)36-15-20(31)14-26(36)30(40)34-24-7-4-6-21(28(24)32)18-9-10-23-19(13-18)11-12-33-23/h2-13,20,26,33H,14-16H2,1H3,(H,34,40)/t20-,26+/m1/s1 |
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| InChIKey | ABTVIDHZKNZOSZ-IBVKSMDESA-N |
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| XLogP | 5.10 |
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| TPSA | 100.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.56 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide (CID 135221666) is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]ccc4c3)c2F)c2ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ABTVIDHZKNZOSZ-IBVKSMDESA-N. The full InChI is InChI=1S/C30H25F2N5O3/c1-17(38)29-22-5-2-3-8-25(22)37(35-29)16-27(39)36-15-20(31)14-26(36)30(40)34-24-7-4-6-21(28(24)32)18-9-10-23-19(13-18)11-12-33-23/h2-13,20,26,33H,14-16H2,1H3,(H,34,40)/t20-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(1H-indol-5-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135221666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).