[4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C30H38F3N5O3 — CID 1045682

About [4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 1045682) has the molecular formula C30H38F3N5O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is [4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 1045682
• Molecular Formula: C30H38F3N5O3
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.29
• IUPAC Name: [4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-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)N4CCN(C5C6CC7CC(C6)CC5C7)CC4)cc3N2)cc1OC
• InChI: InChI=1S/C30H38F3N5O3/c1-40-24-4-3-19(14-25(24)41-2)22-15-26(30(31,32)33)38-27(34-22)16-23(35-38)29(39)37-7-5-36(6-8-37)28-20-10-17-9-18(12-20)13-21(28)11-17/h3-4,14,16-18,20-22,26,28,34H,5-13,15H2,1-2H3/t17?,18?,20?,21?,22-,26-,28?/m1/s1
• InChIKey: COUQSWZIKUJZCY-GWGLJBMUSA-N
• XLogP: 5.14
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 1045682) is [4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

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

The canonical SMILES for [4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-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)N4CCN(C5C6CC7CC(C6)CC5C7)CC4)cc3N2)cc1OC.

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

The InChIKey is COUQSWZIKUJZCY-GWGLJBMUSA-N. The full InChI is InChI=1S/C30H38F3N5O3/c1-40-24-4-3-19(14-25(24)41-2)22-15-26(30(31,32)33)38-27(34-22)16-23(35-38)29(39)37-7-5-36(6-8-37)28-20-10-17-9-18(12-20)13-21(28)11-17/h3-4,14,16-18,20-22,26,28,34H,5-13,15H2,1-2H3/t17?,18?,20?,21?,22-,26-,28?/m1/s1.

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

[4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 573.66 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-adamantyl)piperazin-1-yl]-[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 1045682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).