(2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

C21H19F6N3O5S — CID 146445518

About (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 146445518) has the molecular formula C21H19F6N3O5S and a molecular weight of 539.45 g/mol. Its IUPAC name is (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 146445518
• Molecular Formula: C21H19F6N3O5S
• Molecular Weight: 539.45 g/mol
• Exact Mass: 539.09
• IUPAC Name: (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1[nH]ncc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C(=O)C3(C(F)(F)F)CC3)C2)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H19F6N3O5S/c1-10-13(8-28-29-10)11-2-3-16(14(6-11)20(22,23)24)36(34,35)12-7-15(17(31)32)30(9-12)18(33)19(4-5-19)21(25,26)27/h2-3,6,8,12,15H,4-5,7,9H2,1H3,(H,28,29)(H,31,32)/t12-,15+/m1/s1
• InChIKey: OXKARZHHAINWOI-DOMZBBRYSA-N
• XLogP: 3.57
• TPSA: 120.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.45
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (CID 146445518) is (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is Cc1[nH]ncc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C(=O)C3(C(F)(F)F)CC3)C2)c(C(F)(F)F)c1.

What is the InChIKey of (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OXKARZHHAINWOI-DOMZBBRYSA-N. The full InChI is InChI=1S/C21H19F6N3O5S/c1-10-13(8-28-29-10)11-2-3-16(14(6-11)20(22,23)24)36(34,35)12-7-15(17(31)32)30(9-12)18(33)19(4-5-19)21(25,26)27/h2-3,6,8,12,15H,4-5,7,9H2,1H3,(H,28,29)(H,31,32)/t12-,15+/m1/s1.

What are the key properties of (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 539.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[4-(5-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146445518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).