About 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide (PubChem CID 118211328) has the molecular formula C24H24ClFN4O2
and a molecular weight of 454.93 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide |
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| PubChem CID | 118211328 |
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| Molecular Formula | C24H24ClFN4O2 |
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| Molecular Weight | 454.93 g/mol |
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| Exact Mass | 454.16 |
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| IUPAC Name | 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide |
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| SMILES | C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(C)(C)CO |
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| InChI | InChI=1S/C24H24ClFN4O2/c1-14(2)17-12-28-21(16-9-15(25)5-6-19(16)26)10-22(17)29-20-7-8-27-11-18(20)23(32)30-24(3,4)13-31/h5-12,31H,1,13H2,2-4H3,(H,30,32)(H,27,28,29) |
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| InChIKey | DSJFEZATROEIML-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 87.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 454.93 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide (CID 118211328) is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(C)(C)CO.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide?
The InChIKey is DSJFEZATROEIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-14(2)17-12-28-21(16-9-15(25)5-6-19(16)26)10-22(17)29-20-7-8-27-11-18(20)23(32)30-24(3,4)13-31/h5-12,31H,1,13H2,2-4H3,(H,30,32)(H,27,28,29).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide has a molecular weight of 454.93 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118211328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).