About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380014) has the molecular formula C19H19F3N4O5
and a molecular weight of 440.38 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide |
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| PubChem CID | 163380014 |
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| Molecular Formula | C19H19F3N4O5 |
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| Molecular Weight | 440.38 g/mol |
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| Exact Mass | 440.13 |
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| IUPAC Name | N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide |
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| SMILES | Cc1oc2ccc(OCc3cn(C)nc3C(F)(F)F)cc2c1C(=O)N[C@@H](CO)C(N)=O |
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| InChI | InChI=1S/C19H19F3N4O5/c1-9-15(18(29)24-13(7-27)17(23)28)12-5-11(3-4-14(12)31-9)30-8-10-6-26(2)25-16(10)19(20,21)22/h3-6,13,27H,7-8H2,1-2H3,(H2,23,28)(H,24,29)/t13-/m0/s1 |
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| InChIKey | TYAATRWOMZWHEY-ZDUSSCGKSA-N |
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| XLogP | 1.65 |
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| TPSA | 132.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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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 | 440.38 |
| LogP ≤ 5 | 1.65 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide (CID 163380014) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cn(C)nc3C(F)(F)F)cc2c1C(=O)N[C@@H](CO)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is TYAATRWOMZWHEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19F3N4O5/c1-9-15(18(29)24-13(7-27)17(23)28)12-5-11(3-4-14(12)31-9)30-8-10-6-26(2)25-16(10)19(20,21)22/h3-6,13,27H,7-8H2,1-2H3,(H2,23,28)(H,24,29)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 440.38 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).