About N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 85473113) has the molecular formula C25H19ClFN5O4
and a molecular weight of 507.91 g/mol. Its IUPAC name is N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.
Molecular Properties
| Compound Name | N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide |
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| PubChem CID | 85473113 |
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| Molecular Formula | C25H19ClFN5O4 |
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| Molecular Weight | 507.91 g/mol |
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| Exact Mass | 507.11 |
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| IUPAC Name | N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide |
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| SMILES | COCCOc1ccc(-c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)c(F)n1 |
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| InChI | InChI=1S/C25H19ClFN5O4/c1-34-9-10-36-21-7-5-16(22(27)31-21)14-11-19-24(28-13-14)32-23(30-19)17-12-15(4-6-18(17)26)29-25(33)20-3-2-8-35-20/h2-8,11-13H,9-10H2,1H3,(H,29,33)(H,28,30,32) |
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| InChIKey | WDZCYVJQOYMVEW-UHFFFAOYSA-N |
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| XLogP | 5.35 |
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| TPSA | 115.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 507.91 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 85473113) is N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is COCCOc1ccc(-c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)c(F)n1.
What is the InChIKey of N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The InChIKey is WDZCYVJQOYMVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O4/c1-34-9-10-36-21-7-5-16(22(27)31-21)14-11-19-24(28-13-14)32-23(30-19)17-12-15(4-6-18(17)26)29-25(33)20-3-2-8-35-20/h2-8,11-13H,9-10H2,1H3,(H,29,33)(H,28,30,32).
What are the key properties of N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 507.91 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 85473113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).