6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C22H17ClF3N7O3S — CID 170542817

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 170542817) has the molecular formula C22H17ClF3N7O3S and a molecular weight of 551.94 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 170542817
• Molecular Formula: C22H17ClF3N7O3S
• Molecular Weight: 551.94 g/mol
• Exact Mass: 551.08
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: CC(c1cnc(S(C)(=O)=O)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
• InChI: InChI=1S/C22H17ClF3N7O3S/c1-11(12-5-28-22(29-6-12)37(2,35)36)33-10-13(7-30-33)31-21(34)17-9-27-8-16(32-17)18-14(20(25)26)3-4-15(23)19(18)24/h3-11,20H,1-2H3,(H,31,34)
• InChIKey: TXUBHSQRYQGDNM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 132.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.94
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 170542817) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC(c1cnc(S(C)(=O)=O)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is TXUBHSQRYQGDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N7O3S/c1-11(12-5-28-22(29-6-12)37(2,35)36)33-10-13(7-30-33)31-21(34)17-9-27-8-16(32-17)18-14(20(25)26)3-4-15(23)19(18)24/h3-11,20H,1-2H3,(H,31,34).

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 551.94 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 170542817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).