2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane

C30H26ClF3N6O2 — CID 143313418

About 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane

2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane (PubChem CID 143313418) has the molecular formula C30H26ClF3N6O2 and a molecular weight of 595.03 g/mol. Its IUPAC name is 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane.

Molecular Properties

• Compound Name: 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane
• PubChem CID: 143313418
• Molecular Formula: C30H26ClF3N6O2
• Molecular Weight: 595.03 g/mol
• Exact Mass: 594.18
• IUPAC Name: 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane
• SMILES: CC.O=C1c2ccccc2C(=O)N1C1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1
• InChI: InChI=1S/C28H20ClF3N6O2.C2H6/c29-21-14-33-10-7-20(21)24-25(22-6-5-16(13-34-22)28(30,31)32)35-15-23(36-24)37-11-8-17(9-12-37)38-26(39)18-3-1-2-4-19(18)27(38)40;1-2/h1-7,10,13-15,17H,8-9,11-12H2;1-2H3
• InChIKey: LGEKODDEUXBWFL-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 92.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.03
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane?

The IUPAC name of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane (CID 143313418) is 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane.

What is the SMILES notation for 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane?

The canonical SMILES for 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane is CC.O=C1c2ccccc2C(=O)N1C1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1.

What is the InChIKey of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane?

The InChIKey is LGEKODDEUXBWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N6O2.C2H6/c29-21-14-33-10-7-20(21)24-25(22-6-5-16(13-34-22)28(30,31)32)35-15-23(36-24)37-11-8-17(9-12-37)38-26(39)18-3-1-2-4-19(18)27(38)40;1-2/h1-7,10,13-15,17H,8-9,11-12H2;1-2H3.

What are the key properties of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane?

2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane has a molecular weight of 595.03 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane is sourced from PubChem (CID 143313418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).