About 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (PubChem CID 67995861) has the molecular formula C31H33FN6O2
and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide |
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| PubChem CID | 67995861 |
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| Molecular Formula | C31H33FN6O2 |
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| Molecular Weight | 540.64 g/mol |
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| Exact Mass | 540.26 |
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| IUPAC Name | 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide |
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| SMILES | CN1CCCC1c1ccc(Nc2cc(-c3ccc(F)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)n[nH]c2=O)nc1 |
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| InChI | InChI=1S/C31H33FN6O2/c1-31(2,3)22-11-7-19(8-12-22)29(39)35-25-16-20(9-13-23(25)32)24-17-26(30(40)37-36-24)34-28-14-10-21(18-33-28)27-6-5-15-38(27)4/h7-14,16-18,27H,5-6,15H2,1-4H3,(H,35,39)(H,37,40)(H,33,34,36) |
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| InChIKey | YHUUXOCAXXSBCV-UHFFFAOYSA-N |
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| XLogP | 6.03 |
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| TPSA | 103.01 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.64 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (CID 67995861) is 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is CN1CCCC1c1ccc(Nc2cc(-c3ccc(F)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)n[nH]c2=O)nc1.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The InChIKey is YHUUXOCAXXSBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-31(2,3)22-11-7-19(8-12-22)29(39)35-25-16-20(9-13-23(25)32)24-17-26(30(40)37-36-24)34-28-14-10-21(18-33-28)27-6-5-15-38(27)4/h7-14,16-18,27H,5-6,15H2,1-4H3,(H,35,39)(H,37,40)(H,33,34,36).
What are the key properties of 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide has a molecular weight of 540.64 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 67995861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).