(2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid

C22H25F3N6O7S2 — CID 71115422

About (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid

(2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid (PubChem CID 71115422) has the molecular formula C22H25F3N6O7S2 and a molecular weight of 606.61 g/mol. Its IUPAC name is (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
• PubChem CID: 71115422
• Molecular Formula: C22H25F3N6O7S2
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.12
• IUPAC Name: (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
• SMILES: CS(=O)(=O)N1CCN(C(CNS(=O)(=O)c2ccc(OCc3c(C(F)(F)F)nn4cnccc34)cc2)C(=O)O)CC1
• InChI: InChI=1S/C22H25F3N6O7S2/c1-39(34,35)30-10-8-29(9-11-30)19(21(32)33)12-27-40(36,37)16-4-2-15(3-5-16)38-13-17-18-6-7-26-14-31(18)28-20(17)22(23,24)25/h2-7,14,19,27H,8-13H2,1H3,(H,32,33)
• InChIKey: LGUXKWICNNLZIM-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 163.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid?

The IUPAC name of (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid (CID 71115422) is (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid is CS(=O)(=O)N1CCN(C(CNS(=O)(=O)c2ccc(OCc3c(C(F)(F)F)nn4cnccc34)cc2)C(=O)O)CC1.

What is the InChIKey of (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid?

The InChIKey is LGUXKWICNNLZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O7S2/c1-39(34,35)30-10-8-29(9-11-30)19(21(32)33)12-27-40(36,37)16-4-2-15(3-5-16)38-13-17-18-6-7-26-14-31(18)28-20(17)22(23,24)25/h2-7,14,19,27H,8-13H2,1H3,(H,32,33).

What are the key properties of (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid?

(2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid has a molecular weight of 606.61 g/mol, XLogP of 0.64, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 71115422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).