[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone

C30H32F3N5O4S — CID 25106852

About [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone

[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 25106852) has the molecular formula C30H32F3N5O4S and a molecular weight of 615.68 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone
• PubChem CID: 25106852
• Molecular Formula: C30H32F3N5O4S
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.21
• IUPAC Name: [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5ccc(S(C)(=O)=O)cc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C30H32F3N5O4S/c1-18-17-36(20(3)21-8-12-24(13-9-21)43(5,40)41)14-15-37(18)29(39)25-16-34-38-27(30(31,32)33)19(2)26(35-28(25)38)22-6-10-23(42-4)11-7-22/h6-13,16,18,20H,14-15,17H2,1-5H3/t18-,20+/m1/s1
• InChIKey: AILUUOJVQGSPOO-QUCCMNQESA-N
• XLogP: 5.04
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone?

The IUPAC name of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone (CID 25106852) is [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5ccc(S(C)(=O)=O)cc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.

What is the InChIKey of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone?

The InChIKey is AILUUOJVQGSPOO-QUCCMNQESA-N. The full InChI is InChI=1S/C30H32F3N5O4S/c1-18-17-36(20(3)21-8-12-24(13-9-21)43(5,40)41)14-15-37(18)29(39)25-16-34-38-27(30(31,32)33)19(2)26(35-28(25)38)22-6-10-23(42-4)11-7-22/h6-13,16,18,20H,14-15,17H2,1-5H3/t18-,20+/m1/s1.

What are the key properties of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone?

[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 615.68 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25106852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).