About 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid
5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid (PubChem CID 163255682) has the molecular formula C28H25F3N4O4
and a molecular weight of 538.53 g/mol. Its IUPAC name is 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid.
Molecular Properties
| Compound Name | 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid |
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| PubChem CID | 163255682 |
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| Molecular Formula | C28H25F3N4O4 |
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| Molecular Weight | 538.53 g/mol |
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| Exact Mass | 538.18 |
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| IUPAC Name | 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid |
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| SMILES | Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CCCC(=O)O)c(N2CCOCC2)c1 |
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| InChI | InChI=1S/C28H25F3N4O4/c1-18-6-7-21(34-27(38)19-8-9-32-25(15-19)28(29,30)31)16-22(18)20-14-24(35-10-12-39-13-11-35)23(33-17-20)4-2-3-5-26(36)37/h6-9,14-17H,3,5,10-13H2,1H3,(H,34,38)(H,36,37) |
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| InChIKey | XLXZTGHBPJYAIF-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 104.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.53 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid?
The IUPAC name of 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid (CID 163255682) is 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid.
What is the SMILES notation for 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid?
The canonical SMILES for 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CCCC(=O)O)c(N2CCOCC2)c1.
What is the InChIKey of 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid?
The InChIKey is XLXZTGHBPJYAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c1-18-6-7-21(34-27(38)19-8-9-32-25(15-19)28(29,30)31)16-22(18)20-14-24(35-10-12-39-13-11-35)23(33-17-20)4-2-3-5-26(36)37/h6-9,14-17H,3,5,10-13H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid?
5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid has a molecular weight of 538.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid is sourced from PubChem (CID 163255682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).