About 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea
1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea (PubChem CID 21050222) has the molecular formula C32H37FN8O2
and a molecular weight of 584.70 g/mol. Its IUPAC name is 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea.
Molecular Properties
| Compound Name | 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea |
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| PubChem CID | 21050222 |
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| Molecular Formula | C32H37FN8O2 |
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| Molecular Weight | 584.70 g/mol |
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| Exact Mass | 584.30 |
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| IUPAC Name | 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea |
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| SMILES | CCNC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1 |
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| InChI | InChI=1S/C32H37FN8O2/c1-2-34-32(43)38-29-19-22(8-14-36-29)21-39-15-9-23(10-16-39)31(42)40-17-11-25(12-18-40)41-28-7-6-24(33)20-27(28)37-30(41)26-5-3-4-13-35-26/h3-8,13-14,19-20,23,25H,2,9-12,15-18,21H2,1H3,(H2,34,36,38,43) |
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| InChIKey | MEBWNYLECIEYKG-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 108.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 584.70 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea (CID 21050222) is 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1.
What is the InChIKey of 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea?
The InChIKey is MEBWNYLECIEYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O2/c1-2-34-32(43)38-29-19-22(8-14-36-29)21-39-15-9-23(10-16-39)31(42)40-17-11-25(12-18-40)41-28-7-6-24(33)20-27(28)37-30(41)26-5-3-4-13-35-26/h3-8,13-14,19-20,23,25H,2,9-12,15-18,21H2,1H3,(H2,34,36,38,43).
What are the key properties of 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea?
1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea has a molecular weight of 584.70 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]urea is sourced from PubChem (CID 21050222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).