About 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide
4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide (PubChem CID 118978495) has the molecular formula C29H27FN6O4
and a molecular weight of 542.57 g/mol. Its IUPAC name is 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide.
Molecular Properties
| Compound Name | 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide |
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| PubChem CID | 118978495 |
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| Molecular Formula | C29H27FN6O4 |
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| Molecular Weight | 542.57 g/mol |
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| Exact Mass | 542.21 |
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| IUPAC Name | 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide |
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| SMILES | CNC(=O)c1ccc(NC(=O)C(Cc2ccn(C)n2)n2cc(OC)c(-c3cc(C)ccc3C#N)cc2=O)cc1F |
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| InChI | InChI=1S/C29H27FN6O4/c1-17-5-6-18(15-31)22(11-17)23-14-27(37)36(16-26(23)40-4)25(13-20-9-10-35(3)34-20)29(39)33-19-7-8-21(24(30)12-19)28(38)32-2/h5-12,14,16,25H,13H2,1-4H3,(H,32,38)(H,33,39) |
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| InChIKey | FUODWKIVFSMQII-UHFFFAOYSA-N |
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| XLogP | 3.36 |
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| TPSA | 131.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.57 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide (CID 118978495) is 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)C(Cc2ccn(C)n2)n2cc(OC)c(-c3cc(C)ccc3C#N)cc2=O)cc1F.
What is the InChIKey of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide?
The InChIKey is FUODWKIVFSMQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O4/c1-17-5-6-18(15-31)22(11-17)23-14-27(37)36(16-26(23)40-4)25(13-20-9-10-35(3)34-20)29(39)33-19-7-8-21(24(30)12-19)28(38)32-2/h5-12,14,16,25H,13H2,1-4H3,(H,32,38)(H,33,39).
What are the key properties of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide?
4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide has a molecular weight of 542.57 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 118978495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).