3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C37H39F6N9O4S — CID 177378754

IUPAC3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)CC3)cc2)C(=O)N1
InChIInChI=1S/C37H39F6N9O4S/c38-36(39,40)23-51-22-26(19-45-51)33-31(37(41,42)43)20-44-35(48-33)46-27-10-12-52(13-11-27)57(55,56)29-3-1-2-24(18-29)21-49-14-16-50(17-15-49)28-6-4-25(5-7-28)30-8-9-32(53)47-34(30)54/h1-7,18-20,22,27,30H,8-17,21,23H2,(H,44,46,48)(H,47,53,54)
InChIKeyYHAKMFGDAMCBMG-UHFFFAOYSA-N
MW819.83 g/mol
LogP5.03
Rot. Bonds10

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

3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177378754) has the molecular formula C37H39F6N9O4S and a molecular weight of 819.83 g/mol. Its IUPAC name is 3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID177378754
Molecular FormulaC37H39F6N9O4S
Molecular Weight819.83 g/mol
Exact Mass819.27
IUPAC Name3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)CC3)cc2)C(=O)N1
InChIInChI=1S/C37H39F6N9O4S/c38-36(39,40)23-51-22-26(19-45-51)33-31(37(41,42)43)20-44-35(48-33)46-27-10-12-52(13-11-27)57(55,56)29-3-1-2-24(18-29)21-49-14-16-50(17-15-49)28-6-4-25(5-7-28)30-8-9-32(53)47-34(30)54/h1-7,18-20,22,27,30H,8-17,21,23H2,(H,44,46,48)(H,47,53,54)
InChIKeyYHAKMFGDAMCBMG-UHFFFAOYSA-N
XLogP5.03
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.83
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 177378754) is 3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is O=C1CCC(c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)CC3)cc2)C(=O)N1.
What is the InChIKey of 3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is YHAKMFGDAMCBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F6N9O4S/c38-36(39,40)23-51-22-26(19-45-51)33-31(37(41,42)43)20-44-35(48-33)46-27-10-12-52(13-11-27)57(55,56)29-3-1-2-24(18-29)21-49-14-16-50(17-15-49)28-6-4-25(5-7-28)30-8-9-32(53)47-34(30)54/h1-7,18-20,22,27,30H,8-17,21,23H2,(H,44,46,48)(H,47,53,54).
What are the key properties of 3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 819.83 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177378754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).