About 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid (PubChem CID 87664279) has the molecular formula C31H39FN6O3
and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid.
Molecular Properties
| Compound Name | 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid |
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| PubChem CID | 87664279 |
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| Molecular Formula | C31H39FN6O3 |
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| Molecular Weight | 562.69 g/mol |
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| Exact Mass | 562.31 |
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| IUPAC Name | 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid |
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| SMILES | CN1CCN(c2ccc(-c3cc(C(=O)NCC4CCC(CN(CCF)C(=O)O)CC4)c4ccccc4n3)cn2)CC1 |
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| InChI | InChI=1S/C31H39FN6O3/c1-36-14-16-37(17-15-36)29-11-10-24(20-33-29)28-18-26(25-4-2-3-5-27(25)35-28)30(39)34-19-22-6-8-23(9-7-22)21-38(13-12-32)31(40)41/h2-5,10-11,18,20,22-23H,6-9,12-17,19,21H2,1H3,(H,34,39)(H,40,41) |
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| InChIKey | USDTUVSBOFIFQH-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 101.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.69 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
The IUPAC name of 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid (CID 87664279) is 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid.
What is the SMILES notation for 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
The canonical SMILES for 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid is CN1CCN(c2ccc(-c3cc(C(=O)NCC4CCC(CN(CCF)C(=O)O)CC4)c4ccccc4n3)cn2)CC1.
What is the InChIKey of 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
The InChIKey is USDTUVSBOFIFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-36-14-16-37(17-15-36)29-11-10-24(20-33-29)28-18-26(25-4-2-3-5-27(25)35-28)30(39)34-19-22-6-8-23(9-7-22)21-38(13-12-32)31(40)41/h2-5,10-11,18,20,22-23H,6-9,12-17,19,21H2,1H3,(H,34,39)(H,40,41).
What are the key properties of 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid has a molecular weight of 562.69 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid is sourced from PubChem (CID 87664279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).