About 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474934) has the molecular formula C29H26F2N6
and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile |
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| PubChem CID | 142474934 |
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| Molecular Formula | C29H26F2N6 |
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| Molecular Weight | 496.57 g/mol |
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| Exact Mass | 496.22 |
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| IUPAC Name | 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile |
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| SMILES | CN1CCC(F)(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1 |
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| InChI | InChI=1S/C29H26F2N6/c1-35-11-8-29(31,9-12-35)18-37-10-7-23-26(37)17-33-28(20-5-6-25-22(13-20)16-34-36(25)2)27(23)19-3-4-21(15-32)24(30)14-19/h3-7,10,13-14,16-17H,8-9,11-12,18H2,1-2H3 |
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| InChIKey | KEQUWGFFPOJFDE-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 62.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.57 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474934) is 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CCC(F)(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1.
What is the InChIKey of 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is KEQUWGFFPOJFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6/c1-35-11-8-29(31,9-12-35)18-37-10-7-23-26(37)17-33-28(20-5-6-25-22(13-20)16-34-36(25)2)27(23)19-3-4-21(15-32)24(30)14-19/h3-7,10,13-14,16-17H,8-9,11-12,18H2,1-2H3.
What are the key properties of 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 496.57 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).