methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate

C30H33F4N5O3 — CID 142620241

About methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate

methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate (PubChem CID 142620241) has the molecular formula C30H33F4N5O3 and a molecular weight of 587.62 g/mol. Its IUPAC name is methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate
• PubChem CID: 142620241
• Molecular Formula: C30H33F4N5O3
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.25
• IUPAC Name: methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate
• SMILES: COC(=O)C(C)Cn1cc2c(n1)N(Cc1ccccc1C(F)(F)F)C(=O)N(C1CCN(c3c(C)cccc3F)CC1)C2
• InChI: InChI=1S/C30H33F4N5O3/c1-19-7-6-10-25(31)26(19)36-13-11-23(12-14-36)38-18-22-16-37(15-20(2)28(40)42-3)35-27(22)39(29(38)41)17-21-8-4-5-9-24(21)30(32,33)34/h4-10,16,20,23H,11-15,17-18H2,1-3H3
• InChIKey: NVTDRKQTJAFJTM-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate?

The IUPAC name of methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate (CID 142620241) is methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate.

What is the SMILES notation for methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate?

The canonical SMILES for methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate is COC(=O)C(C)Cn1cc2c(n1)N(Cc1ccccc1C(F)(F)F)C(=O)N(C1CCN(c3c(C)cccc3F)CC1)C2.

What is the InChIKey of methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate?

The InChIKey is NVTDRKQTJAFJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N5O3/c1-19-7-6-10-25(31)26(19)36-13-11-23(12-14-36)38-18-22-16-37(15-20(2)28(40)42-3)35-27(22)39(29(38)41)17-21-8-4-5-9-24(21)30(32,33)34/h4-10,16,20,23H,11-15,17-18H2,1-3H3.

What are the key properties of methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate?

methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate has a molecular weight of 587.62 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 142620241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).