About 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile
5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile (PubChem CID 162151673) has the molecular formula C30H33FN4O2
and a molecular weight of 500.62 g/mol. Its IUPAC name is 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile |
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| PubChem CID | 162151673 |
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| Molecular Formula | C30H33FN4O2 |
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| Molecular Weight | 500.62 g/mol |
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| Exact Mass | 500.26 |
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| IUPAC Name | 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile |
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| SMILES | C=C(C1CCCC1)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(F)c(C#N)c4)c(OC)c23)CC1 |
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| InChI | InChI=1S/C30H33FN4O2/c1-19(20-6-4-5-7-20)35-12-10-21(11-13-35)25-18-34(2)30-28(25)29(37-3)24(17-33-30)15-27(36)22-8-9-26(31)23(14-22)16-32/h8-9,14,17-18,20-21H,1,4-7,10-13,15H2,2-3H3 |
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| InChIKey | KRIXMOSSKJDKFO-UHFFFAOYSA-N |
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| XLogP | 5.90 |
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| TPSA | 71.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 500.62 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile (CID 162151673) is 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile is C=C(C1CCCC1)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(F)c(C#N)c4)c(OC)c23)CC1.
What is the InChIKey of 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile?
The InChIKey is KRIXMOSSKJDKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-19(20-6-4-5-7-20)35-12-10-21(11-13-35)25-18-34(2)30-28(25)29(37-3)24(17-33-30)15-27(36)22-8-9-26(31)23(14-22)16-32/h8-9,14,17-18,20-21H,1,4-7,10-13,15H2,2-3H3.
What are the key properties of 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile?
5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile has a molecular weight of 500.62 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[1-(1-cyclopentylethenyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-fluorobenzonitrile is sourced from PubChem (CID 162151673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).