About 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile
2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile (PubChem CID 144991329) has the molecular formula C26H23F5N4O2
and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile |
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| PubChem CID | 144991329 |
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| Molecular Formula | C26H23F5N4O2 |
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| Molecular Weight | 518.49 g/mol |
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| Exact Mass | 518.17 |
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| IUPAC Name | 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile |
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| SMILES | COc1ncc(CCC2C(c3ccc(C#N)c(F)c3)=NC(C(=O)N3CCCCC3)=C2C(F)(F)F)cc1F |
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| InChI | InChI=1S/C26H23F5N4O2/c1-37-24-20(28)11-15(14-33-24)5-8-18-21(26(29,30)31)23(25(36)35-9-3-2-4-10-35)34-22(18)16-6-7-17(13-32)19(27)12-16/h6-7,11-12,14,18H,2-5,8-10H2,1H3 |
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| InChIKey | NZIVKDPSKFXRRT-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 78.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.49 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile (CID 144991329) is 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile is COc1ncc(CCC2C(c3ccc(C#N)c(F)c3)=NC(C(=O)N3CCCCC3)=C2C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?
The InChIKey is NZIVKDPSKFXRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N4O2/c1-37-24-20(28)11-15(14-33-24)5-8-18-21(26(29,30)31)23(25(36)35-9-3-2-4-10-35)34-22(18)16-6-7-17(13-32)19(27)12-16/h6-7,11-12,14,18H,2-5,8-10H2,1H3.
What are the key properties of 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?
2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile has a molecular weight of 518.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile is sourced from PubChem (CID 144991329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).