N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide

C29H31F3N6O4S — CID 71052121

About N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide

N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide (PubChem CID 71052121) has the molecular formula C29H31F3N6O4S and a molecular weight of 616.67 g/mol. Its IUPAC name is N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide
• PubChem CID: 71052121
• Molecular Formula: C29H31F3N6O4S
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.21
• IUPAC Name: N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide
• SMILES: COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CNS(C)(=O)=O)c5ccccc5)CC4)cnn3c(C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C29H31F3N6O4S/c1-19-25(21-9-11-22(42-2)12-10-21)35-27-23(17-33-38(27)26(19)29(30,31)32)28(39)37-15-13-36(14-16-37)24(18-34-43(3,40)41)20-7-5-4-6-8-20/h4-12,17,24,34H,13-16,18H2,1-3H3/t24-/m0/s1
• InChIKey: FLNCTPJZYLBJBF-DEOSSOPVSA-N
• XLogP: 3.78
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide?

The IUPAC name of N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide (CID 71052121) is N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide.

What is the SMILES notation for N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide?

The canonical SMILES for N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CNS(C)(=O)=O)c5ccccc5)CC4)cnn3c(C(F)(F)F)c2C)cc1.

What is the InChIKey of N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide?

The InChIKey is FLNCTPJZYLBJBF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31F3N6O4S/c1-19-25(21-9-11-22(42-2)12-10-21)35-27-23(17-33-38(27)26(19)29(30,31)32)28(39)37-15-13-36(14-16-37)24(18-34-43(3,40)41)20-7-5-4-6-8-20/h4-12,17,24,34H,13-16,18H2,1-3H3/t24-/m0/s1.

What are the key properties of N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide?

N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide has a molecular weight of 616.67 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-2-phenylethyl]methanesulfonamide is sourced from PubChem (CID 71052121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).