About 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide
1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 59490930) has the molecular formula C26H21ClFN5O2
and a molecular weight of 489.94 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide |
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| PubChem CID | 59490930 |
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| Molecular Formula | C26H21ClFN5O2 |
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| Molecular Weight | 489.94 g/mol |
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| Exact Mass | 489.14 |
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| IUPAC Name | 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide |
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| SMILES | CCNC(=O)c1c(-c2ccc[nH]c2=O)c2nc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl |
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| InChI | InChI=1S/C26H21ClFN5O2/c1-3-29-26(35)23-21(17-8-6-10-30-25(17)34)22-20(12-18(28)14(2)31-22)33(23)13-16-11-15-7-4-5-9-19(15)32-24(16)27/h4-12H,3,13H2,1-2H3,(H,29,35)(H,30,34) |
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| InChIKey | OUQHVNUFZQDCPF-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 92.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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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 | 489.94 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide (CID 59490930) is 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide is CCNC(=O)c1c(-c2ccc[nH]c2=O)c2nc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.
What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is OUQHVNUFZQDCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c1-3-29-26(35)23-21(17-8-6-10-30-25(17)34)22-20(12-18(28)14(2)31-22)33(23)13-16-11-15-7-4-5-9-19(15)32-24(16)27/h4-12H,3,13H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide?
1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 489.94 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 59490930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).