About (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide
(2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide (PubChem CID 163250588) has the molecular formula C24H23FN8O
and a molecular weight of 458.50 g/mol. Its IUPAC name is (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide.
Molecular Properties
| Compound Name | (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide |
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| PubChem CID | 163250588 |
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| Molecular Formula | C24H23FN8O |
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| Molecular Weight | 458.50 g/mol |
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| Exact Mass | 458.20 |
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| IUPAC Name | (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide |
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| SMILES | Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CCNC(=O)[C@@H](N)CC#N)c3)c2)n1 |
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| InChI | InChI=1S/C24H23FN8O/c1-15-3-2-4-22(31-15)23-19(13-29-32-23)16-5-6-20(25)18(11-16)17-12-30-33(14-17)10-9-28-24(34)21(27)7-8-26/h2-6,11-14,21H,7,9-10,27H2,1H3,(H,28,34)(H,29,32)/t21-/m0/s1 |
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| InChIKey | RDGGTFYGVDBPKD-NRFANRHFSA-N |
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| XLogP | 2.81 |
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| TPSA | 138.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 458.50 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide (CID 163250588) is (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide is Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CCNC(=O)[C@@H](N)CC#N)c3)c2)n1.
What is the InChIKey of (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide?
The InChIKey is RDGGTFYGVDBPKD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23FN8O/c1-15-3-2-4-22(31-15)23-19(13-29-32-23)16-5-6-20(25)18(11-16)17-12-30-33(14-17)10-9-28-24(34)21(27)7-8-26/h2-6,11-14,21H,7,9-10,27H2,1H3,(H,28,34)(H,29,32)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide?
(2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide has a molecular weight of 458.50 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-cyano-N-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethyl]propanamide is sourced from PubChem (CID 163250588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).