About 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (PubChem CID 86724576) has the molecular formula C27H25ClF2N6
and a molecular weight of 506.99 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.
Molecular Properties
| Compound Name | 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile |
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| PubChem CID | 86724576 |
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| Molecular Formula | C27H25ClF2N6 |
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| Molecular Weight | 506.99 g/mol |
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| Exact Mass | 506.18 |
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| IUPAC Name | 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile |
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| SMILES | CC1CCC(Cn2c(C(C)(F)c3ncccc3F)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1 |
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| InChI | InChI=1S/C27H25ClF2N6/c1-16-5-7-17(8-6-16)15-36-24-22(35-26(36)27(2,30)25-21(29)4-3-9-33-25)11-20(12-31)34-23(24)18-10-19(28)14-32-13-18/h3-4,9-11,13-14,16-17H,5-8,15H2,1-2H3 |
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| InChIKey | YWYSWJXGEMEGCK-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 80.28 Ų |
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| H-Bond Donors | |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.99 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The IUPAC name of 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (CID 86724576) is 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is CC1CCC(Cn2c(C(C)(F)c3ncccc3F)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The InChIKey is YWYSWJXGEMEGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6/c1-16-5-7-17(8-6-16)15-36-24-22(35-26(36)27(2,30)25-21(29)4-3-9-33-25)11-20(12-31)34-23(24)18-10-19(28)14-32-13-18/h3-4,9-11,13-14,16-17H,5-8,15H2,1-2H3.
What are the key properties of 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile has a molecular weight of 506.99 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is sourced from PubChem (CID 86724576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).