2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol

C21H23F3N6O4S — CID 175541669

About 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol

2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol (PubChem CID 175541669) has the molecular formula C21H23F3N6O4S and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol.

Molecular Properties

• Compound Name: 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol
• PubChem CID: 175541669
• Molecular Formula: C21H23F3N6O4S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.15
• IUPAC Name: 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol
• SMILES: Cc1ccc(C(O)(C(O)F)C(F)F)cc1-c1cnc(N)c(C2CN(S(=O)(=O)c3ccn(C)n3)C2)n1
• InChI: InChI=1S/C21H23F3N6O4S/c1-11-3-4-13(21(32,19(22)23)20(24)31)7-14(11)15-8-26-18(25)17(27-15)12-9-30(10-12)35(33,34)16-5-6-29(2)28-16/h3-8,12,19-20,31-32H,9-10H2,1-2H3,(H2,25,26)
• InChIKey: YKRCUGBHKAHAAB-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 147.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol?

The IUPAC name of 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol (CID 175541669) is 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol.

What is the SMILES notation for 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol?

The canonical SMILES for 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol is Cc1ccc(C(O)(C(O)F)C(F)F)cc1-c1cnc(N)c(C2CN(S(=O)(=O)c3ccn(C)n3)C2)n1.

What is the InChIKey of 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol?

The InChIKey is YKRCUGBHKAHAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O4S/c1-11-3-4-13(21(32,19(22)23)20(24)31)7-14(11)15-8-26-18(25)17(27-15)12-9-30(10-12)35(33,34)16-5-6-29(2)28-16/h3-8,12,19-20,31-32H,9-10H2,1-2H3,(H2,25,26).

What are the key properties of 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol?

2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol has a molecular weight of 512.51 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 175541669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).