About methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate
methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 172558617) has the molecular formula C29H29ClFN5O2
and a molecular weight of 534.04 g/mol. Its IUPAC name is methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate.
Molecular Properties
| Compound Name | methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate |
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| PubChem CID | 172558617 |
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| Molecular Formula | C29H29ClFN5O2 |
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| Molecular Weight | 534.04 g/mol |
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| Exact Mass | 533.20 |
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| IUPAC Name | methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate |
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| SMILES | COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)cnc2c1ccn2-c1cnc(Cl)c(F)c1 |
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| InChI | InChI=1S/C29H29ClFN5O2/c1-16-22(14-34-36(16)15-29-9-17-5-18(10-29)7-19(6-17)11-29)23-13-33-27-21(25(23)28(37)38-2)3-4-35(27)20-8-24(31)26(30)32-12-20/h3-4,8,12-14,17-19H,5-7,9-11,15H2,1-2H3 |
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| InChIKey | HORBZFZOJDNPCU-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 74.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.04 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate (CID 172558617) is methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)cnc2c1ccn2-c1cnc(Cl)c(F)c1.
What is the InChIKey of methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is HORBZFZOJDNPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O2/c1-16-22(14-34-36(16)15-29-9-17-5-18(10-29)7-19(6-17)11-29)23-13-33-27-21(25(23)28(37)38-2)3-4-35(27)20-8-24(31)26(30)32-12-20/h3-4,8,12-14,17-19H,5-7,9-11,15H2,1-2H3.
What are the key properties of methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate?
methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 534.04 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 172558617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).