1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone

C22H22F3N3O3 — CID 175526009

About 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone

1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone (PubChem CID 175526009) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone
• PubChem CID: 175526009
• Molecular Formula: C22H22F3N3O3
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.16
• IUPAC Name: 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone
• SMILES: CC(=O)c1nc(C2CC2)cnc1Nc1cccc(C2=CCOCC2)c1OC(F)C(F)F
• InChI: InChI=1S/C22H22F3N3O3/c1-12(29)18-22(26-11-17(27-18)14-5-6-14)28-16-4-2-3-15(13-7-9-30-10-8-13)19(16)31-21(25)20(23)24/h2-4,7,11,14,20-21H,5-6,8-10H2,1H3,(H,26,28)
• InChIKey: LBHZOYMAZJVWRQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone?

The IUPAC name of 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone (CID 175526009) is 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone.

What is the SMILES notation for 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone?

The canonical SMILES for 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone is CC(=O)c1nc(C2CC2)cnc1Nc1cccc(C2=CCOCC2)c1OC(F)C(F)F.

What is the InChIKey of 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone?

The InChIKey is LBHZOYMAZJVWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-12(29)18-22(26-11-17(27-18)14-5-6-14)28-16-4-2-3-15(13-7-9-30-10-8-13)19(16)31-21(25)20(23)24/h2-4,7,11,14,20-21H,5-6,8-10H2,1H3,(H,26,28).

What are the key properties of 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone?

1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone has a molecular weight of 433.43 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone is sourced from PubChem (CID 175526009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).