2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C22H22BrF3N4O3 — CID 4915777

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4915777) has the molecular formula C22H22BrF3N4O3 and a molecular weight of 527.34 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 4915777
• Molecular Formula: C22H22BrF3N4O3
• Molecular Weight: 527.34 g/mol
• Exact Mass: 526.08
• IUPAC Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: O=C(OCC1CCCN2CCCCC12)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br
• InChI: InChI=1S/C22H22BrF3N4O3/c23-18-19(21(31)33-12-13-5-3-9-29-8-2-1-6-15(13)29)28-30-17(22(24,25)26)11-14(27-20(18)30)16-7-4-10-32-16/h4,7,10-11,13,15H,1-3,5-6,8-9,12H2
• InChIKey: BMDPDQKQDWHOTJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 72.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.34
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 4915777) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C(OCC1CCCN2CCCCC12)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br.

What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is BMDPDQKQDWHOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N4O3/c23-18-19(21(31)33-12-13-5-3-9-29-8-2-1-6-15(13)29)28-30-17(22(24,25)26)11-14(27-20(18)30)16-7-4-10-32-16/h4,7,10-11,13,15H,1-3,5-6,8-9,12H2.

What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 527.34 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4915777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).