4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

C21H19F5N6O4S — CID 123856024

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

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123856024) has the molecular formula C21H19F5N6O4S and a molecular weight of 546.48 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 123856024
• Molecular Formula: C21H19F5N6O4S
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.11
• IUPAC Name: 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H19F5N6O4S/c1-36-19-12(10-31(30-19)15-8-28-20(29-9-15)21(24,25)26)7-27-18(33)17-6-14(23)11-32(17)37(34,35)16-4-2-13(22)3-5-16/h2-5,8-10,14,17H,6-7,11H2,1H3,(H,27,33)
• InChIKey: PDCHRYNMRDSNLJ-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 123856024) is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is PDCHRYNMRDSNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N6O4S/c1-36-19-12(10-31(30-19)15-8-28-20(29-9-15)21(24,25)26)7-27-18(33)17-6-14(23)11-32(17)37(34,35)16-4-2-13(22)3-5-16/h2-5,8-10,14,17H,6-7,11H2,1H3,(H,27,33).

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

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 546.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123856024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).