methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate

C23H24F3N3O4 — CID 156732849

About methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate

methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate (PubChem CID 156732849) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate
• PubChem CID: 156732849
• Molecular Formula: C23H24F3N3O4
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.17
• IUPAC Name: methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate
• SMILES: COC(=O)c1nc(C2CC2)cnc1Nc1cccc(C2=C(C)COCC2)c1OCC(F)(F)F
• InChI: InChI=1S/C23H24F3N3O4/c1-13-11-32-9-8-15(13)16-4-3-5-17(20(16)33-12-23(24,25)26)29-21-19(22(30)31-2)28-18(10-27-21)14-6-7-14/h3-5,10,14H,6-9,11-12H2,1-2H3,(H,27,29)
• InChIKey: AETFMYCAZCZAIB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate?

The IUPAC name of methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate (CID 156732849) is methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate.

What is the SMILES notation for methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate?

The canonical SMILES for methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate is COC(=O)c1nc(C2CC2)cnc1Nc1cccc(C2=C(C)COCC2)c1OCC(F)(F)F.

What is the InChIKey of methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate?

The InChIKey is AETFMYCAZCZAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-13-11-32-9-8-15(13)16-4-3-5-17(20(16)33-12-23(24,25)26)29-21-19(22(30)31-2)28-18(10-27-21)14-6-7-14/h3-5,10,14H,6-9,11-12H2,1-2H3,(H,27,29).

What are the key properties of methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate?

methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate has a molecular weight of 463.46 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate is sourced from PubChem (CID 156732849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).