About N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157041916) has the molecular formula C25H26F3N7O3
and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide.
Molecular Properties
| Compound Name | N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide |
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| PubChem CID | 157041916 |
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| Molecular Formula | C25H26F3N7O3 |
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| Molecular Weight | 529.52 g/mol |
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| Exact Mass | 529.20 |
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| IUPAC Name | N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide |
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| SMILES | CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)n(C[C@@H]5CCCOC5)n4)n(C)c3c2)ccn1 |
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| InChI | InChI=1S/C25H26F3N7O3/c1-15(36)30-22-11-18(7-8-29-22)38-17-5-6-19-20(10-17)34(2)24(31-19)32-23-12-21(25(26,27)28)35(33-23)13-16-4-3-9-37-14-16/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3,(H,29,30,36)(H,31,32,33)/t16-/m0/s1 |
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| InChIKey | XAZKJNLUPUANFZ-INIZCTEOSA-N |
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| XLogP | 5.10 |
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| TPSA | 108.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.52 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 157041916) is N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)n(C[C@@H]5CCCOC5)n4)n(C)c3c2)ccn1.
What is the InChIKey of N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is XAZKJNLUPUANFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-15(36)30-22-11-18(7-8-29-22)38-17-5-6-19-20(10-17)34(2)24(31-19)32-23-12-21(25(26,27)28)35(33-23)13-16-4-3-9-37-14-16/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3,(H,29,30,36)(H,31,32,33)/t16-/m0/s1.
What are the key properties of N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 529.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-methyl-2-[[1-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157041916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).