About N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 166888950) has the molecular formula C20H14ClFN6O3S
and a molecular weight of 472.89 g/mol. Its IUPAC name is N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
Molecular Properties
| Compound Name | N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide |
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| PubChem CID | 166888950 |
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| Molecular Formula | C20H14ClFN6O3S |
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| Molecular Weight | 472.89 g/mol |
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| Exact Mass | 472.05 |
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| IUPAC Name | N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide |
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| SMILES | COc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3c(N)cccn23)c1F |
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| InChI | InChI=1S/C20H14ClFN6O3S/c1-31-20-16(9-13(21)10-26-20)32(29,30)27-18-17(22)12(6-7-24-18)4-5-14-11-25-19-15(23)3-2-8-28(14)19/h2-3,6-11H,23H2,1H3,(H,24,27) |
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| InChIKey | BWRQQHKDBKNSHF-UHFFFAOYSA-N |
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| XLogP | 2.71 |
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| TPSA | 124.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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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 | 472.89 |
| LogP ≤ 5 | 2.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 166888950) is N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3c(N)cccn23)c1F.
What is the InChIKey of N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is BWRQQHKDBKNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN6O3S/c1-31-20-16(9-13(21)10-26-20)32(29,30)27-18-17(22)12(6-7-24-18)4-5-14-11-25-19-15(23)3-2-8-28(14)19/h2-3,6-11H,23H2,1H3,(H,24,27).
What are the key properties of N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 472.89 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166888950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).