About methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate
methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate (PubChem CID 142620035) has the molecular formula C31H34F4N6O3
and a molecular weight of 614.64 g/mol. Its IUPAC name is methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate.
Molecular Properties
| Compound Name | methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate |
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| PubChem CID | 142620035 |
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| Molecular Formula | C31H34F4N6O3 |
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| Molecular Weight | 614.64 g/mol |
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| Exact Mass | 614.26 |
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| IUPAC Name | methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate |
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| SMILES | COC(=O)N1CC[C@@H]1Cn1cc2c(n1)N(Cc1ccccc1C(F)(F)F)C(=O)N(C1CCN(c3c(C)cccc3F)CC1)C2 |
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| InChI | InChI=1S/C31H34F4N6O3/c1-20-6-5-9-26(32)27(20)37-13-10-23(11-14-37)40-18-22-16-38(19-24-12-15-39(24)30(43)44-2)36-28(22)41(29(40)42)17-21-7-3-4-8-25(21)31(33,34)35/h3-9,16,23-24H,10-15,17-19H2,1-2H3/t24-/m1/s1 |
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| InChIKey | IPGRLWUPCLAHJP-XMMPIXPASA-N |
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| XLogP | 5.80 |
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| TPSA | 74.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 614.64 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate (CID 142620035) is methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate is COC(=O)N1CC[C@@H]1Cn1cc2c(n1)N(Cc1ccccc1C(F)(F)F)C(=O)N(C1CCN(c3c(C)cccc3F)CC1)C2.
What is the InChIKey of methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate?
The InChIKey is IPGRLWUPCLAHJP-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34F4N6O3/c1-20-6-5-9-26(32)27(20)37-13-10-23(11-14-37)40-18-22-16-38(19-24-12-15-39(24)30(43)44-2)36-28(22)41(29(40)42)17-21-7-3-4-8-25(21)31(33,34)35/h3-9,16,23-24H,10-15,17-19H2,1-2H3/t24-/m1/s1.
What are the key properties of methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate?
methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate has a molecular weight of 614.64 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 142620035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).