3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C38H40F7N9O4S — CID 170639678

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

3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 170639678) has the molecular formula C38H40F7N9O4S and a molecular weight of 851.85 g/mol. Its IUPAC name is 3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170639678
• Molecular Formula: C38H40F7N9O4S
• Molecular Weight: 851.85 g/mol
• Exact Mass: 851.28
• IUPAC Name: 3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: O=C1CCC(Nc2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CC[C@H](Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)[C@H](F)C5)c4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C38H40F7N9O4S/c39-30-21-54(15-12-31(30)49-36-46-18-29(38(43,44)45)34(51-36)26-17-47-53(20-26)22-37(40,41)42)59(57,58)28-3-1-2-23(16-28)19-52-13-10-25(11-14-52)24-4-6-27(7-5-24)48-32-8-9-33(55)50-35(32)56/h1-7,16-18,20,25,30-32,48H,8-15,19,21-22H2,(H,46,49,51)(H,50,55,56)/t30-,31+,32?/m1/s1
• InChIKey: AWUYSNHZWMVTFN-ZYWOQNTESA-N
• XLogP: 5.73
• TPSA: 154.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.85
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
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-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 170639678) is 3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CC[C@H](Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)[C@H](F)C5)c4)CC3)cc2)C(=O)N1.

What is the InChIKey of 3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is AWUYSNHZWMVTFN-ZYWOQNTESA-N. The full InChI is InChI=1S/C38H40F7N9O4S/c39-30-21-54(15-12-31(30)49-36-46-18-29(38(43,44)45)34(51-36)26-17-47-53(20-26)22-37(40,41)42)59(57,58)28-3-1-2-23(16-28)19-52-13-10-25(11-14-52)24-4-6-27(7-5-24)48-32-8-9-33(55)50-35(32)56/h1-7,16-18,20,25,30-32,48H,8-15,19,21-22H2,(H,46,49,51)(H,50,55,56)/t30-,31+,32?/m1/s1.

What are the key properties of 3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 851.85 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170639678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).