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

C₂₂H₂₂F₄N₆O₄S — CID 145136326

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

(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 145136326) has the molecular formula C₂₂H₂₂F₄N₆O₄S and a molecular weight of 542.52 g/mol. Its IUPAC name is (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 145136326
• Molecular Formula: C₂₂H₂₂F₄N₆O₄S
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.14
• IUPAC Name: (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
• SMILES: COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H22F4N6O4S/c1-13-3-8-18(32(13)37(34,35)17-6-4-15(23)5-7-17)19(33)27-9-14-12-31(30-20(14)36-2)16-10-28-21(29-11-16)22(24,25)26/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,27,33)/t13-,18-/m0/s1
• InChIKey: UOXZQYZDQANFCD-UGSOOPFHSA-N
• XLogP: 2.69
• 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	542.52
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 145136326) is (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is UOXZQYZDQANFCD-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H22F4N6O4S/c1-13-3-8-18(32(13)37(34,35)17-6-4-15(23)5-7-17)19(33)27-9-14-12-31(30-20(14)36-2)16-10-28-21(29-11-16)22(24,25)26/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,27,33)/t13-,18-/m0/s1.

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

(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 542.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 145136326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145136326 — identifiers, structure, computed properties (public domain)

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