3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C25H25F3N4O3 — CID 2235444

About 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 2235444) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 2235444
• Molecular Formula: C25H25F3N4O3
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCc5ccccc5C4)cc3N2)cc1OC
• InChI: InChI=1S/C25H25F3N4O3/c1-34-20-8-7-16(11-21(20)35-2)18-12-22(25(26,27)28)32-23(29-18)13-19(30-32)24(33)31-10-9-15-5-3-4-6-17(15)14-31/h3-8,11,13,18,22,29H,9-10,12,14H2,1-2H3/t18-,22+/m1/s1
• InChIKey: WUVWDMCGCDEYFM-GCJKJVERSA-N
• XLogP: 4.76
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 2235444) is 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCc5ccccc5C4)cc3N2)cc1OC.

What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is WUVWDMCGCDEYFM-GCJKJVERSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-34-20-8-7-16(11-21(20)35-2)18-12-22(25(26,27)28)32-23(29-18)13-19(30-32)24(33)31-10-9-15-5-3-4-6-17(15)14-31/h3-8,11,13,18,22,29H,9-10,12,14H2,1-2H3/t18-,22+/m1/s1.

What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 486.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 2235444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).