3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C27H25F3N6O4 — CID 178139913

About 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 178139913) has the molecular formula C27H25F3N6O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 178139913
• Molecular Formula: C27H25F3N6O4
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.19
• IUPAC Name: 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CCN(Cc5cnn(-c6ccnc(C(F)(F)F)c6)c5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H25F3N6O4/c28-27(29,30)23-10-18(5-7-31-23)36-13-16(11-32-36)12-34-8-6-20(15-34)40-19-1-2-21-17(9-19)14-35(26(21)39)22-3-4-24(37)33-25(22)38/h1-2,5,7,9-11,13,20,22H,3-4,6,8,12,14-15H2,(H,33,37,38)
• InChIKey: HZOBFOCLSAMMDJ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 178139913) is 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CCN(Cc5cnn(-c6ccnc(C(F)(F)F)c6)c5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HZOBFOCLSAMMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O4/c28-27(29,30)23-10-18(5-7-31-23)36-13-16(11-32-36)12-34-8-6-20(15-34)40-19-1-2-21-17(9-19)14-35(26(21)39)22-3-4-24(37)33-25(22)38/h1-2,5,7,9-11,13,20,22H,3-4,6,8,12,14-15H2,(H,33,37,38).

What are the key properties of 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 554.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[1-[[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 178139913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).