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

C28H26F5N5O3 — CID 71052163

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

[4-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 71052163) has the molecular formula C28H26F5N5O3 and a molecular weight of 575.54 g/mol. Its IUPAC name is [4-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• PubChem CID: 71052163
• Molecular Formula: C28H26F5N5O3
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.20
• IUPAC Name: [4-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• SMILES: COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cc(F)cc(F)c5)CC4)cnn3c(C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C28H26F5N5O3/c1-16-24(17-3-5-21(41-2)6-4-17)35-26-22(14-34-38(26)25(16)28(31,32)33)27(40)37-9-7-36(8-10-37)23(15-39)18-11-19(29)13-20(30)12-18/h3-6,11-14,23,39H,7-10,15H2,1-2H3/t23-/m1/s1
• InChIKey: LNHMLQOWDPFBFI-HSZRJFAPSA-N
• XLogP: 4.50
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 71052163) is [4-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

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

The canonical SMILES for [4-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cc(F)cc(F)c5)CC4)cnn3c(C(F)(F)F)c2C)cc1.

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

The InChIKey is LNHMLQOWDPFBFI-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H26F5N5O3/c1-16-24(17-3-5-21(41-2)6-4-17)35-26-22(14-34-38(26)25(16)28(31,32)33)27(40)37-9-7-36(8-10-37)23(15-39)18-11-19(29)13-20(30)12-18/h3-6,11-14,23,39H,7-10,15H2,1-2H3/t23-/m1/s1.

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

[4-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 575.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 71052163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).