About methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 118211146) has the molecular formula C26H26ClFN4O4
and a molecular weight of 512.97 g/mol. Its IUPAC name is methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate |
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| PubChem CID | 118211146 |
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| Molecular Formula | C26H26ClFN4O4 |
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| Molecular Weight | 512.97 g/mol |
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| Exact Mass | 512.16 |
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| IUPAC Name | methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate |
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| SMILES | C=C(C)c1c(Nc2ccncc2C(=O)OC)cc(-c2cc(Cl)ccc2F)nc1NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H26ClFN4O4/c1-14(2)22-21(30-19-9-10-29-13-17(19)24(33)35-6)12-20(16-11-15(27)7-8-18(16)28)31-23(22)32-25(34)36-26(3,4)5/h7-13H,1H2,2-6H3,(H2,29,30,31,32,34) |
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| InChIKey | UXFTVPGMWIESDP-UHFFFAOYSA-N |
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| XLogP | 6.85 |
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| TPSA | 102.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.97 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate (CID 118211146) is methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate is C=C(C)c1c(Nc2ccncc2C(=O)OC)cc(-c2cc(Cl)ccc2F)nc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is UXFTVPGMWIESDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-14(2)22-21(30-19-9-10-29-13-17(19)24(33)35-6)12-20(16-11-15(27)7-8-18(16)28)31-23(22)32-25(34)36-26(3,4)5/h7-13H,1H2,2-6H3,(H2,29,30,31,32,34).
What are the key properties of methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 512.97 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118211146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).