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

C23H26F3N5O7S2 — CID 66871601

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

(2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid (PubChem CID 66871601) has the molecular formula C23H26F3N5O7S2 and a molecular weight of 605.62 g/mol. Its IUPAC name is (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
• PubChem CID: 66871601
• Molecular Formula: C23H26F3N5O7S2
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.12
• IUPAC Name: (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
• SMILES: CS(=O)(=O)N1CCN(C(CNS(=O)(=O)c2ccc(OCc3c(C(F)(F)F)nn4ccccc34)cc2)C(=O)O)CC1
• InChI: InChI=1S/C23H26F3N5O7S2/c1-39(34,35)30-12-10-29(11-13-30)20(22(32)33)14-27-40(36,37)17-7-5-16(6-8-17)38-15-18-19-4-2-3-9-31(19)28-21(18)23(24,25)26/h2-9,20,27H,10-15H2,1H3,(H,32,33)
• InChIKey: RJMYKMLULUYNKB-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 150.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid (CID 66871601) is (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-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-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid is CS(=O)(=O)N1CCN(C(CNS(=O)(=O)c2ccc(OCc3c(C(F)(F)F)nn4ccccc34)cc2)C(=O)O)CC1.

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

The InChIKey is RJMYKMLULUYNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O7S2/c1-39(34,35)30-12-10-29(11-13-30)20(22(32)33)14-27-40(36,37)17-7-5-16(6-8-17)38-15-18-19-4-2-3-9-31(19)28-21(18)23(24,25)26/h2-9,20,27H,10-15H2,1H3,(H,32,33).

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

(2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid has a molecular weight of 605.62 g/mol, XLogP of 1.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 66871601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).