About N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 71277569) has the molecular formula C20H18BrFN6O2S
and a molecular weight of 505.37 g/mol. Its IUPAC name is N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide |
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| PubChem CID | 71277569 |
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| Molecular Formula | C20H18BrFN6O2S |
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| Molecular Weight | 505.37 g/mol |
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| Exact Mass | 504.04 |
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| IUPAC Name | N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide |
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| SMILES | CN(c1ncccc1CNc1c(Br)cnc2nc(-c3ccc(F)cc3)[nH]c12)S(C)(=O)=O |
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| InChI | InChI=1S/C20H18BrFN6O2S/c1-28(31(2,29)30)20-13(4-3-9-23-20)10-24-16-15(21)11-25-19-17(16)26-18(27-19)12-5-7-14(22)8-6-12/h3-9,11H,10H2,1-2H3,(H2,24,25,26,27) |
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| InChIKey | PBCVYFSFCFGZOT-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 103.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.37 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 71277569) is N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1c(Br)cnc2nc(-c3ccc(F)cc3)[nH]c12)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is PBCVYFSFCFGZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN6O2S/c1-28(31(2,29)30)20-13(4-3-9-23-20)10-24-16-15(21)11-25-19-17(16)26-18(27-19)12-5-7-14(22)8-6-12/h3-9,11H,10H2,1-2H3,(H2,24,25,26,27).
What are the key properties of N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 505.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71277569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).