About (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide
(Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide (PubChem CID 170619208) has the molecular formula C22H20F3N5O3
and a molecular weight of 459.43 g/mol. Its IUPAC name is (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide.
Molecular Properties
| Compound Name | (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide |
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| PubChem CID | 170619208 |
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| Molecular Formula | C22H20F3N5O3 |
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| Molecular Weight | 459.43 g/mol |
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| Exact Mass | 459.15 |
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| IUPAC Name | (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide |
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| SMILES | N#Cc1ccc(CNC(=O)/C(O)=C(\N)NC(=O)Cc2ccc(C3(C(F)(F)F)CC3)cc2)nc1 |
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| InChI | InChI=1S/C22H20F3N5O3/c23-22(24,25)21(7-8-21)15-4-1-13(2-5-15)9-17(31)30-19(27)18(32)20(33)29-12-16-6-3-14(10-26)11-28-16/h1-6,11,32H,7-9,12,27H2,(H,29,33)(H,30,31)/b19-18- |
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| InChIKey | YRJPAIJABNYNHI-HNENSFHCSA-N |
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| XLogP | 2.21 |
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| TPSA | 141.13 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 459.43 |
| LogP ≤ 5 | 2.21 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide?
The IUPAC name of (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide (CID 170619208) is (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide.
What is the SMILES notation for (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide?
The canonical SMILES for (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide is N#Cc1ccc(CNC(=O)/C(O)=C(\N)NC(=O)Cc2ccc(C3(C(F)(F)F)CC3)cc2)nc1.
What is the InChIKey of (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide?
The InChIKey is YRJPAIJABNYNHI-HNENSFHCSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)21(7-8-21)15-4-1-13(2-5-15)9-17(31)30-19(27)18(32)20(33)29-12-16-6-3-14(10-26)11-28-16/h1-6,11,32H,7-9,12,27H2,(H,29,33)(H,30,31)/b19-18-.
What are the key properties of (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide?
(Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide has a molecular weight of 459.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxy-3-[[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetyl]amino]prop-2-enamide is sourced from PubChem (CID 170619208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).