3-[3-fluoro-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

C37H38F7N9O4S — CID 170639380

About 3-[3-fluoro-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-[3-fluoro-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 170639380) has the molecular formula C37H38F7N9O4S and a molecular weight of 837.82 g/mol. Its IUPAC name is 3-[3-fluoro-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 Name: 3-[3-fluoro-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: 170639380
• Molecular Formula: C37H38F7N9O4S
• Molecular Weight: 837.82 g/mol
• Exact Mass: 837.27
• IUPAC Name: 3-[3-fluoro-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
• SMILES: 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)c(F)c2)C(=O)N1
• InChI: InChI=1S/C37H38F7N9O4S/c38-30-17-24(28-5-7-32(54)48-34(28)55)4-6-31(30)51-14-12-50(13-15-51)20-23-2-1-3-27(16-23)58(56,57)53-10-8-26(9-11-53)47-35-45-19-29(37(42,43)44)33(49-35)25-18-46-52(21-25)22-36(39,40)41/h1-4,6,16-19,21,26,28H,5,7-15,20,22H2,(H,45,47,49)(H,48,54,55)
• InChIKey: OVURDQYUJNJZAX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.82
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-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-[3-fluoro-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 170639380) is 3-[3-fluoro-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-[3-fluoro-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-[3-fluoro-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)c(F)c2)C(=O)N1.

What is the InChIKey of 3-[3-fluoro-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 OVURDQYUJNJZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F7N9O4S/c38-30-17-24(28-5-7-32(54)48-34(28)55)4-6-31(30)51-14-12-50(13-15-51)20-23-2-1-3-27(16-23)58(56,57)53-10-8-26(9-11-53)47-35-45-19-29(37(42,43)44)33(49-35)25-18-46-52(21-25)22-36(39,40)41/h1-4,6,16-19,21,26,28H,5,7-15,20,22H2,(H,45,47,49)(H,48,54,55).

What are the key properties of 3-[3-fluoro-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-[3-fluoro-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 837.82 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-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 170639380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).