About 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (PubChem CID 137443335) has the molecular formula C29H26FN5O2
and a molecular weight of 495.56 g/mol. Its IUPAC name is 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.
Molecular Properties
| Compound Name | 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide |
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| PubChem CID | 137443335 |
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| Molecular Formula | C29H26FN5O2 |
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| Molecular Weight | 495.56 g/mol |
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| Exact Mass | 495.21 |
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| IUPAC Name | 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide |
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| SMILES | Cc1cc(F)cc(-c2cnc3ccc(-c4cc(C#N)c[nH]c4=O)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1 |
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| InChI | InChI=1S/C29H26FN5O2/c1-17-8-20(11-21(30)9-17)25-15-33-26-6-5-19(23-10-18(13-31)14-34-28(23)36)12-24(26)27(25)29(37)35(2)16-22-4-3-7-32-22/h5-6,8-12,14-15,22,32H,3-4,7,16H2,1-2H3,(H,34,36)/t22-/m0/s1 |
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| InChIKey | PMZKYGXBPCJDNN-QFIPXVFZSA-N |
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| XLogP | 4.40 |
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| TPSA | 101.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 495.56 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (CID 137443335) is 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is Cc1cc(F)cc(-c2cnc3ccc(-c4cc(C#N)c[nH]c4=O)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The InChIKey is PMZKYGXBPCJDNN-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-17-8-20(11-21(30)9-17)25-15-33-26-6-5-19(23-10-18(13-31)14-34-28(23)36)12-24(26)27(25)29(37)35(2)16-22-4-3-7-32-22/h5-6,8-12,14-15,22,32H,3-4,7,16H2,1-2H3,(H,34,36)/t22-/m0/s1.
What are the key properties of 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 137443335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).