About methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate
methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate (PubChem CID 11706577) has the molecular formula C30H27F2N5O3
and a molecular weight of 543.57 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate.
Molecular Properties
| Compound Name | methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate |
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| PubChem CID | 11706577 |
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| Molecular Formula | C30H27F2N5O3 |
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| Molecular Weight | 543.57 g/mol |
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| Exact Mass | 543.21 |
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| IUPAC Name | methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate |
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| SMILES | COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccnc(N3CCN(c4ccncc4)CC3)c2)c(F)c1 |
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| InChI | InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-22(26(32)17-20)19-35-29(38)21-7-12-34-27(18-21)37-15-13-36(14-16-37)23-8-10-33-11-9-23/h2-12,17-18H,13-16,19H2,1H3,(H,35,38) |
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| InChIKey | VUJLLAZEVXXNTQ-UHFFFAOYSA-N |
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| XLogP | 4.47 |
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| TPSA | 87.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.57 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate (CID 11706577) is methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccnc(N3CCN(c4ccncc4)CC3)c2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is VUJLLAZEVXXNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-22(26(32)17-20)19-35-29(38)21-7-12-34-27(18-21)37-15-13-36(14-16-37)23-8-10-33-11-9-23/h2-12,17-18H,13-16,19H2,1H3,(H,35,38).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 543.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11706577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).