3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C38H37F6N9O5S — CID 170639613

IUPAC3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)c(-c8cnn(CC(F)(F)F)c8)n7)CC6)c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C38H37F6N9O5S/c39-37(40,41)21-51-19-25(14-46-51)33-30(38(42,43)44)15-45-36(49-33)47-27-8-10-52(11-9-27)59(57,58)28-3-1-2-22(12-28)16-50-17-26(18-50)23-4-5-29-24(13-23)20-53(35(29)56)31-6-7-32(54)48-34(31)55/h1-5,12-15,19,26-27,31H,6-11,16-18,20-21H2,(H,45,47,49)(H,48,54,55)
InChIKeyCOTLDOOFKOBCEU-UHFFFAOYSA-N
MW845.83 g/mol
LogP4.55
Rot. Bonds10

About 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170639613) has the molecular formula C38H37F6N9O5S and a molecular weight of 845.83 g/mol. Its IUPAC name is 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170639613
Molecular FormulaC38H37F6N9O5S
Molecular Weight845.83 g/mol
Exact Mass845.25
IUPAC Name3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)c(-c8cnn(CC(F)(F)F)c8)n7)CC6)c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C38H37F6N9O5S/c39-37(40,41)21-51-19-25(14-46-51)33-30(38(42,43)44)15-45-36(49-33)47-27-8-10-52(11-9-27)59(57,58)28-3-1-2-22(12-28)16-50-17-26(18-50)23-4-5-29-24(13-23)20-53(35(29)56)31-6-7-32(54)48-34(31)55/h1-5,12-15,19,26-27,31H,6-11,16-18,20-21H2,(H,45,47,49)(H,48,54,55)
InChIKeyCOTLDOOFKOBCEU-UHFFFAOYSA-N
XLogP4.55
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.83
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170639613) is 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)c(-c8cnn(CC(F)(F)F)c8)n7)CC6)c5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is COTLDOOFKOBCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F6N9O5S/c39-37(40,41)21-51-19-25(14-46-51)33-30(38(42,43)44)15-45-36(49-33)47-27-8-10-52(11-9-27)59(57,58)28-3-1-2-22(12-28)16-50-17-26(18-50)23-4-5-29-24(13-23)20-53(35(29)56)31-6-7-32(54)48-34(31)55/h1-5,12-15,19,26-27,31H,6-11,16-18,20-21H2,(H,45,47,49)(H,48,54,55).
What are the key properties of 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 845.83 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]azetidin-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170639613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).