About N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 129164671) has the molecular formula C23H18FN7O2
and a molecular weight of 443.44 g/mol. Its IUPAC name is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide |
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| PubChem CID | 129164671 |
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| Molecular Formula | C23H18FN7O2 |
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| Molecular Weight | 443.44 g/mol |
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| Exact Mass | 443.15 |
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| IUPAC Name | N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide |
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| SMILES | N#Cc1ccccc1C[C@@](C=O)(NC(=O)c1cnn(-c2ccc(F)cc2)n1)NC1(C#N)CC1 |
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| InChI | InChI=1S/C23H18FN7O2/c24-18-5-7-19(8-6-18)31-27-13-20(29-31)21(33)28-23(15-32,30-22(14-26)9-10-22)11-16-3-1-2-4-17(16)12-25/h1-8,13,15,30H,9-11H2,(H,28,33)/t23-/m1/s1 |
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| InChIKey | QMQVTLCGBNBAIA-HSZRJFAPSA-N |
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| XLogP | 1.79 |
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| TPSA | 136.49 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 | 33 |
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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 | 443.44 |
| LogP ≤ 5 | 1.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 129164671) is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is N#Cc1ccccc1C[C@@](C=O)(NC(=O)c1cnn(-c2ccc(F)cc2)n1)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is QMQVTLCGBNBAIA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H18FN7O2/c24-18-5-7-19(8-6-18)31-27-13-20(29-31)21(33)28-23(15-32,30-22(14-26)9-10-22)11-16-3-1-2-4-17(16)12-25/h1-8,13,15,30H,9-11H2,(H,28,33)/t23-/m1/s1.
What are the key properties of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 443.44 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(2-cyanophenyl)-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 129164671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).