[(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C27H31F3N4O3 — CID 40733593

About [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 40733593) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 40733593
• Molecular Formula: C27H31F3N4O3
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.23
• IUPAC Name: [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H]5CC[C@@H](C)C[C@H]5CC[C@@H]4C)cc3n2)cc1OC
• InChI: InChI=1S/C27H31F3N4O3/c1-15-5-9-21-18(11-15)7-6-16(2)33(21)26(35)20-14-25-31-19(13-24(27(28,29)30)34(25)32-20)17-8-10-22(36-3)23(12-17)37-4/h8,10,12-16,18,21H,5-7,9,11H2,1-4H3/t15-,16+,18-,21-/m1/s1
• InChIKey: AHEACCRVCMYRBY-VWFIUDSGSA-N
• XLogP: 5.86
• TPSA: 68.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 40733593) is [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H]5CC[C@@H](C)C[C@H]5CC[C@@H]4C)cc3n2)cc1OC.

What is the InChIKey of [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is AHEACCRVCMYRBY-VWFIUDSGSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-15-5-9-21-18(11-15)7-6-16(2)33(21)26(35)20-14-25-31-19(13-24(27(28,29)30)34(25)32-20)17-8-10-22(36-3)23(12-17)37-4/h8,10,12-16,18,21H,5-7,9,11H2,1-4H3/t15-,16+,18-,21-/m1/s1.

What are the key properties of [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

[(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 516.56 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 40733593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).