About 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (PubChem CID 118023157) has the molecular formula C24H18ClFN6O
and a molecular weight of 460.90 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile.
Molecular Properties
| Compound Name | 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile |
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| PubChem CID | 118023157 |
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| Molecular Formula | C24H18ClFN6O |
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| Molecular Weight | 460.90 g/mol |
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| Exact Mass | 460.12 |
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| IUPAC Name | 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile |
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| SMILES | N#CCCCn1c(Cn2c(=O)n(-c3ccncc3F)c3ccncc32)cc2cc(Cl)ccc21 |
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| InChI | InChI=1S/C24H18ClFN6O/c25-17-3-4-20-16(11-17)12-18(30(20)10-2-1-7-27)15-31-23-14-29-9-6-22(23)32(24(31)33)21-5-8-28-13-19(21)26/h3-6,8-9,11-14H,1-2,10,15H2 |
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| InChIKey | PLWZTGSUZUBGEU-UHFFFAOYSA-N |
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| XLogP | 4.68 |
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| TPSA | 81.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 460.90 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The IUPAC name of 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (CID 118023157) is 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The canonical SMILES for 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is N#CCCCn1c(Cn2c(=O)n(-c3ccncc3F)c3ccncc32)cc2cc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The InChIKey is PLWZTGSUZUBGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O/c25-17-3-4-20-16(11-17)12-18(30(20)10-2-1-7-27)15-31-23-14-29-9-6-22(23)32(24(31)33)21-5-8-28-13-19(21)26/h3-6,8-9,11-14H,1-2,10,15H2.
What are the key properties of 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile has a molecular weight of 460.90 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is sourced from PubChem (CID 118023157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).