1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

C21H20F4N6O3S — CID 144826310

About 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 144826310) has the molecular formula C21H20F4N6O3S and a molecular weight of 512.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 144826310
• Molecular Formula: C21H20F4N6O3S
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.13
• IUPAC Name: 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CNC(=O)C1CCCN1S(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H20F4N6O3S/c1-34-20-13(12-30(29-20)18-11-26-17(10-27-18)21(23,24)25)9-28-19(32)16-3-2-8-31(16)35(33)15-6-4-14(22)5-7-15/h4-7,10-12,16H,2-3,8-9H2,1H3,(H,28,32)
• InChIKey: FRQGVWBRRGQPEJ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 144826310) is 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CNC(=O)C1CCCN1S(=O)c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FRQGVWBRRGQPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O3S/c1-34-20-13(12-30(29-20)18-11-26-17(10-27-18)21(23,24)25)9-28-19(32)16-3-2-8-31(16)35(33)15-6-4-14(22)5-7-15/h4-7,10-12,16H,2-3,8-9H2,1H3,(H,28,32).

What are the key properties of 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144826310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).