About 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 129128536) has the molecular formula C29H23ClF3N3O2
and a molecular weight of 537.97 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
Molecular Properties
| Compound Name | 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide |
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| PubChem CID | 129128536 |
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| Molecular Formula | C29H23ClF3N3O2 |
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| Molecular Weight | 537.97 g/mol |
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| Exact Mass | 537.14 |
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| IUPAC Name | 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide |
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| SMILES | CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(Cl)c2)ccc1F |
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| InChI | InChI=1S/C29H23ClF3N3O2/c1-34-29(38)24-15-19(7-8-25(24)33)23-6-3-9-35-28(23)26(13-18-11-21(31)16-22(32)12-18)36-27(37)14-17-4-2-5-20(30)10-17/h2-12,15-16,26H,13-14H2,1H3,(H,34,38)(H,36,37)/t26-/m0/s1 |
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| InChIKey | ZSZQQPPNAJVLNQ-SANMLTNESA-N |
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| XLogP | 5.82 |
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| TPSA | 71.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.97 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 129128536) is 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(Cl)c2)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is ZSZQQPPNAJVLNQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H23ClF3N3O2/c1-34-29(38)24-15-19(7-8-25(24)33)23-6-3-9-35-28(23)26(13-18-11-21(31)16-22(32)12-18)36-27(37)14-17-4-2-5-20(30)10-17/h2-12,15-16,26H,13-14H2,1H3,(H,34,38)(H,36,37)/t26-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 537.97 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 129128536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).