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

C21H22F3N7O4S — CID 147233579

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

2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 147233579) has the molecular formula C21H22F3N7O4S and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
• PubChem CID: 147233579
• Molecular Formula: C21H22F3N7O4S
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.14
• IUPAC Name: 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
• SMILES: Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C2CN(S(=O)(=O)c3cnn(C)c3)C2)n1
• InChI: InChI=1S/C21H22F3N7O4S/c1-11-3-4-13(20(33,19(26)32)21(22,23)24)5-15(11)16-7-27-18(25)17(29-16)12-8-31(9-12)36(34,35)14-6-28-30(2)10-14/h3-7,10,12,33H,8-9H2,1-2H3,(H2,25,27)(H2,26,32)
• InChIKey: CJJNMDNROQEIPU-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 170.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	0.79
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-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The IUPAC name of 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 147233579) is 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

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

The canonical SMILES for 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C2CN(S(=O)(=O)c3cnn(C)c3)C2)n1.

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

The InChIKey is CJJNMDNROQEIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O4S/c1-11-3-4-13(20(33,19(26)32)21(22,23)24)5-15(11)16-7-27-18(25)17(29-16)12-8-31(9-12)36(34,35)14-6-28-30(2)10-14/h3-7,10,12,33H,8-9H2,1-2H3,(H2,25,27)(H2,26,32).

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

2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 525.51 g/mol, XLogP of 0.79, 6 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-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 147233579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).