About 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide (PubChem CID 67995318) has the molecular formula C33H35FN6O4
and a molecular weight of 598.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide |
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| PubChem CID | 67995318 |
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| Molecular Formula | C33H35FN6O4 |
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| Molecular Weight | 598.68 g/mol |
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| Exact Mass | 598.27 |
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| IUPAC Name | 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide |
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| SMILES | Cn1nc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2CF)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O |
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| InChI | InChI=1S/C33H35FN6O4/c1-33(2,3)23-11-8-21(9-12-23)30(41)37-26-7-5-6-24(25(26)19-34)27-18-28(32(43)39(4)38-27)36-29-13-10-22(20-35-29)31(42)40-14-16-44-17-15-40/h5-13,18,20H,14-17,19H2,1-4H3,(H,35,36)(H,37,41) |
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| InChIKey | HRMVZSBEVBPILE-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 118.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.68 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide (CID 67995318) is 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide is Cn1nc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2CF)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The InChIKey is HRMVZSBEVBPILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-33(2,3)23-11-8-21(9-12-23)30(41)37-26-7-5-6-24(25(26)19-34)27-18-28(32(43)39(4)38-27)36-29-13-10-22(20-35-29)31(42)40-14-16-44-17-15-40/h5-13,18,20H,14-17,19H2,1-4H3,(H,35,36)(H,37,41).
What are the key properties of 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide has a molecular weight of 598.68 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(fluoromethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 67995318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).