2-methylpropyl 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]azetidine-1-carboxylate

C33H38F4N6O3 — CID 142620231

About 2-methylpropyl 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]azetidine-1-carboxylate

2-methylpropyl 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]azetidine-1-carboxylate (PubChem CID 142620231) has the molecular formula C33H38F4N6O3 and a molecular weight of 642.70 g/mol. Its IUPAC name is 2-methylpropyl 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]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 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]azetidine-1-carboxylate
• PubChem CID: 142620231
• Molecular Formula: C33H38F4N6O3
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.29
• IUPAC Name: 2-methylpropyl 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]azetidine-1-carboxylate
• SMILES: Cc1cccc(F)c1N1CCC(N2Cc3cn(C4CN(C(=O)OCC(C)C)C4)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
• InChI: InChI=1S/C33H38F4N6O3/c1-21(2)20-46-32(45)40-18-26(19-40)43-17-24-16-41(25-11-13-39(14-12-25)29-22(3)7-6-10-28(29)34)31(44)42(30(24)38-43)15-23-8-4-5-9-27(23)33(35,36)37/h4-10,17,21,25-26H,11-16,18-20H2,1-3H3
• InChIKey: JKXOGFIKXZOVDH-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 74.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 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]azetidine-1-carboxylate?

The IUPAC name of 2-methylpropyl 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]azetidine-1-carboxylate (CID 142620231) is 2-methylpropyl 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]azetidine-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 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]azetidine-1-carboxylate?

The canonical SMILES for 2-methylpropyl 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]azetidine-1-carboxylate is Cc1cccc(F)c1N1CCC(N2Cc3cn(C4CN(C(=O)OCC(C)C)C4)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.

What is the InChIKey of 2-methylpropyl 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]azetidine-1-carboxylate?

The InChIKey is JKXOGFIKXZOVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N6O3/c1-21(2)20-46-32(45)40-18-26(19-40)43-17-24-16-41(25-11-13-39(14-12-25)29-22(3)7-6-10-28(29)34)31(44)42(30(24)38-43)15-23-8-4-5-9-27(23)33(35,36)37/h4-10,17,21,25-26H,11-16,18-20H2,1-3H3.

What are the key properties of 2-methylpropyl 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]azetidine-1-carboxylate?

2-methylpropyl 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]azetidine-1-carboxylate has a molecular weight of 642.70 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 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]azetidine-1-carboxylate is sourced from PubChem (CID 142620231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).