About N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 71097797) has the molecular formula C30H26F2N6O2S
and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide |
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| PubChem CID | 71097797 |
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| Molecular Formula | C30H26F2N6O2S |
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| Molecular Weight | 572.64 g/mol |
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| Exact Mass | 572.18 |
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| IUPAC Name | N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide |
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| SMILES | CN1CCN(c2cc3nccc(Cc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1 |
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| InChI | InChI=1S/C30H26F2N6O2S/c1-36-12-14-37(15-13-36)27-18-26-28(41-27)20(8-10-33-26)16-19-2-5-22(17-25(19)32)35-29(39)24-9-11-34-38(30(24)40)23-6-3-21(31)4-7-23/h2-11,17-18H,12-16H2,1H3,(H,35,39) |
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| InChIKey | JREWPIIXGNMKBY-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 83.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.64 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 71097797) is N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is CN1CCN(c2cc3nccc(Cc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1.
What is the InChIKey of N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is JREWPIIXGNMKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O2S/c1-36-12-14-37(15-13-36)27-18-26-28(41-27)20(8-10-33-26)16-19-2-5-22(17-25(19)32)35-29(39)24-9-11-34-38(30(24)40)23-6-3-21(31)4-7-23/h2-11,17-18H,12-16H2,1H3,(H,35,39).
What are the key properties of N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[2-(4-methylpiperazin-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 71097797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).