About methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate
methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate (PubChem CID 143451625) has the molecular formula C34H36FN5O4
and a molecular weight of 597.69 g/mol. Its IUPAC name is methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate |
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| PubChem CID | 143451625 |
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| Molecular Formula | C34H36FN5O4 |
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| Molecular Weight | 597.69 g/mol |
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| Exact Mass | 597.28 |
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| IUPAC Name | methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate |
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| SMILES | COC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)cnc3C)CC2)cc1 |
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| InChI | InChI=1S/C34H36FN5O4/c1-21-28(32(42)39-16-14-23(15-17-39)22-6-8-25(9-7-22)33(43)44-5)18-27(19-36-21)38-31(41)29-20-37-40(34(2,3)4)30(29)24-10-12-26(35)13-11-24/h6-13,18-20,23H,14-17H2,1-5H3,(H,38,41) |
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| InChIKey | OUXAYTLNLASOPE-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 106.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 597.69 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate (CID 143451625) is methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)cnc3C)CC2)cc1.
What is the InChIKey of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate?
The InChIKey is OUXAYTLNLASOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-21-28(32(42)39-16-14-23(15-17-39)22-6-8-25(9-7-22)33(43)44-5)18-27(19-36-21)38-31(41)29-20-37-40(34(2,3)4)30(29)24-10-12-26(35)13-11-24/h6-13,18-20,23H,14-17H2,1-5H3,(H,38,41).
What are the key properties of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate?
methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate has a molecular weight of 597.69 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carbonyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 143451625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).