propan-2-yl 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

C32H36F4N6O3 — CID 142620014

IUPACpropan-2-yl 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
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(C4CN(C(=O)OC(C)C)C4)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C32H36F4N6O3/c1-20(2)45-31(44)39-18-25(19-39)42-17-23-16-40(24-11-13-38(14-12-24)28-21(3)7-6-10-27(28)33)30(43)41(29(23)37-42)15-22-8-4-5-9-26(22)32(34,35)36/h4-10,17,20,24-25H,11-16,18-19H2,1-3H3
InChIKeyTUYBSSMNSLKJHM-UHFFFAOYSA-N
MW628.67 g/mol
LogP6.36
Rot. Bonds6

About propan-2-yl 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

propan-2-yl 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 142620014) has the molecular formula C32H36F4N6O3 and a molecular weight of 628.67 g/mol. Its IUPAC name is propan-2-yl 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 Namepropan-2-yl 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 CID142620014
Molecular FormulaC32H36F4N6O3
Molecular Weight628.67 g/mol
Exact Mass628.28
IUPAC Namepropan-2-yl 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
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(C4CN(C(=O)OC(C)C)C4)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C32H36F4N6O3/c1-20(2)45-31(44)39-18-25(19-39)42-17-23-16-40(24-11-13-38(14-12-24)28-21(3)7-6-10-27(28)33)30(43)41(29(23)37-42)15-22-8-4-5-9-26(22)32(34,35)36/h4-10,17,20,24-25H,11-16,18-19H2,1-3H3
InChIKeyTUYBSSMNSLKJHM-UHFFFAOYSA-N
XLogP6.36
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 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 142620014) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 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)OC(C)C)C4)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of propan-2-yl 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 TUYBSSMNSLKJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N6O3/c1-20(2)45-31(44)39-18-25(19-39)42-17-23-16-40(24-11-13-38(14-12-24)28-21(3)7-6-10-27(28)33)30(43)41(29(23)37-42)15-22-8-4-5-9-26(22)32(34,35)36/h4-10,17,20,24-25H,11-16,18-19H2,1-3H3.
What are the key properties of propan-2-yl 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?
propan-2-yl 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 628.67 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 142620014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).