About 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline
5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline (PubChem CID 145035807) has the molecular formula C31H27F2N5S
and a molecular weight of 539.66 g/mol. Its IUPAC name is 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline.
Molecular Properties
| Compound Name | 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline |
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| PubChem CID | 145035807 |
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| Molecular Formula | C31H27F2N5S |
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| Molecular Weight | 539.66 g/mol |
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| Exact Mass | 539.20 |
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| IUPAC Name | 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline |
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| SMILES | Fc1ccc(-c2cccc3[nH]c(C4=CCNc5ccc(-c6cncc(CN7CCCCC7)c6)c(F)c54)nc23)s1 |
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| InChI | InChI=1S/C31H27F2N5S/c32-27-10-9-26(39-27)22-5-4-6-25-30(22)37-31(36-25)23-11-12-35-24-8-7-21(29(33)28(23)24)20-15-19(16-34-17-20)18-38-13-2-1-3-14-38/h4-11,15-17,35H,1-3,12-14,18H2,(H,36,37) |
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| InChIKey | HLFRLSPJGBMDBC-UHFFFAOYSA-N |
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| XLogP | 7.47 |
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| TPSA | 56.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.66 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline?
The IUPAC name of 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline (CID 145035807) is 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline.
What is the SMILES notation for 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline?
The canonical SMILES for 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline is Fc1ccc(-c2cccc3[nH]c(C4=CCNc5ccc(-c6cncc(CN7CCCCC7)c6)c(F)c54)nc23)s1.
What is the InChIKey of 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline?
The InChIKey is HLFRLSPJGBMDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5S/c32-27-10-9-26(39-27)22-5-4-6-25-30(22)37-31(36-25)23-11-12-35-24-8-7-21(29(33)28(23)24)20-15-19(16-34-17-20)18-38-13-2-1-3-14-38/h4-11,15-17,35H,1-3,12-14,18H2,(H,36,37).
What are the key properties of 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline?
5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline has a molecular weight of 539.66 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-6-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinoline is sourced from PubChem (CID 145035807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).