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

C₂₁H₂₀F₄N₆O₄S — CID 123656653

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

1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123656653) has the molecular formula C₂₁H₂₀F₄N₆O₄S and a molecular weight of 528.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 123656653
• Molecular Formula: C₂₁H₂₀F₄N₆O₄S
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.12
• IUPAC Name: 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)C1CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H20F4N6O4S/c1-35-19-13(12-30(29-19)15-10-27-20(28-11-15)21(23,24)25)9-26-18(32)17-3-2-8-31(17)36(33,34)16-6-4-14(22)5-7-16/h4-7,10-12,17H,2-3,8-9H2,1H3,(H,26,32)
• InChIKey: IYYILGCZVFOHBB-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 123656653) is 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 1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 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)C1CCCN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is IYYILGCZVFOHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O4S/c1-35-19-13(12-30(29-19)15-10-27-20(28-11-15)21(23,24)25)9-26-18(32)17-3-2-8-31(17)36(33,34)16-6-4-14(22)5-7-16/h4-7,10-12,17H,2-3,8-9H2,1H3,(H,26,32).

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

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 528.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 123656653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123656653 — identifiers, structure, computed properties (public domain)

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