About 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474825) has the molecular formula C29H27FN6
and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile |
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| PubChem CID | 142474825 |
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| Molecular Formula | C29H27FN6 |
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| Molecular Weight | 478.58 g/mol |
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| Exact Mass | 478.23 |
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| IUPAC Name | 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile |
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| SMILES | CC(C)n1ncc2cc(-c3ncc4c(ccn4C[C@@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc21 |
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| InChI | InChI=1S/C29H27FN6/c1-18(2)36-26-6-5-21(11-23(26)15-34-36)29-28(20-3-4-22(13-31)25(30)12-20)24-8-10-35(27(24)16-33-29)17-19-7-9-32-14-19/h3-6,8,10-12,15-16,18-19,32H,7,9,14,17H2,1-2H3/t19-/m1/s1 |
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| InChIKey | OCNGMAXBAZXDHQ-LJQANCHMSA-N |
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| XLogP | 5.92 |
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| TPSA | 71.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.58 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474825) is 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CC(C)n1ncc2cc(-c3ncc4c(ccn4C[C@@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is OCNGMAXBAZXDHQ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27FN6/c1-18(2)36-26-6-5-21(11-23(26)15-34-36)29-28(20-3-4-22(13-31)25(30)12-20)24-8-10-35(27(24)16-33-29)17-19-7-9-32-14-19/h3-6,8,10-12,15-16,18-19,32H,7,9,14,17H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 478.58 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(1-propan-2-ylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).