methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate

C26H28BrF2N7O2 — CID 170374365

About methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate

methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate (PubChem CID 170374365) has the molecular formula C26H28BrF2N7O2 and a molecular weight of 588.46 g/mol. Its IUPAC name is methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate
• PubChem CID: 170374365
• Molecular Formula: C26H28BrF2N7O2
• Molecular Weight: 588.46 g/mol
• Exact Mass: 587.15
• IUPAC Name: methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate
• SMILES: COC(=O)c1cc(-c2cn(-c3ccc(Br)cc3N3CCC4(CC3)CC4)nn2)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C26H28BrF2N7O2/c1-38-23(37)19-15-18(30-24(31-19)35-12-8-26(28,29)9-13-35)20-16-36(33-32-20)21-3-2-17(27)14-22(21)34-10-6-25(4-5-25)7-11-34/h2-3,14-16H,4-13H2,1H3
• InChIKey: ZUGFHJTVIMBEAP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 89.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate?

The IUPAC name of methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate (CID 170374365) is methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate.

What is the SMILES notation for methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate?

The canonical SMILES for methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate is COC(=O)c1cc(-c2cn(-c3ccc(Br)cc3N3CCC4(CC3)CC4)nn2)nc(N2CCC(F)(F)CC2)n1.

What is the InChIKey of methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate?

The InChIKey is ZUGFHJTVIMBEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrF2N7O2/c1-38-23(37)19-15-18(30-24(31-19)35-12-8-26(28,29)9-13-35)20-16-36(33-32-20)21-3-2-17(27)14-22(21)34-10-6-25(4-5-25)7-11-34/h2-3,14-16H,4-13H2,1H3.

What are the key properties of methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate?

methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate has a molecular weight of 588.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 170374365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).