[2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C22H23F5N6O4 — CID 155849548

About [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849548) has the molecular formula C22H23F5N6O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155849548
• Molecular Formula: C22H23F5N6O4
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.17
• IUPAC Name: [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC2(COCc3cnc(N4CCC(F)(F)CC4)nc32)C1
• InChI: InChI=1S/C20H22F2N6O2.C2HF3O2/c21-20(22)2-7-27(8-3-20)18-25-9-14-11-30-13-19(16(14)26-18)1-6-28(12-19)17(29)15-10-23-4-5-24-15;3-2(4,5)1(6)7/h4-5,9-10H,1-3,6-8,11-13H2;(H,6,7)
• InChIKey: ZADKKORFFYLSPG-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155849548) is [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC2(COCc3cnc(N4CCC(F)(F)CC4)nc32)C1.

What is the InChIKey of [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is ZADKKORFFYLSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2.C2HF3O2/c21-20(22)2-7-27(8-3-20)18-25-9-14-11-30-13-19(16(14)26-18)1-6-28(12-19)17(29)15-10-23-4-5-24-15;3-2(4,5)1(6)7/h4-5,9-10H,1-3,6-8,11-13H2;(H,6,7).

What are the key properties of [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

[2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 530.45 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4,4-difluoropiperidin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).