(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

C21H18F5N5O4S — CID 118020025

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118020025) has the molecular formula C21H18F5N5O4S and a molecular weight of 531.46 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118020025
• Molecular Formula: C21H18F5N5O4S
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.10
• IUPAC Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)[nH]c1=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H18F5N5O4S/c22-13-1-4-16(5-2-13)36(34,35)31-11-14(23)7-17(31)20(33)28-8-12-10-30(29-19(12)32)15-3-6-18(27-9-15)21(24,25)26/h1-6,9-10,14,17H,7-8,11H2,(H,28,33)(H,29,32)/t14-,17+/m1/s1
• InChIKey: PSJHKAFNPWCKNF-PBHICJAKSA-N
• XLogP: 2.14
• TPSA: 117.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118020025) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)[nH]c1=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PSJHKAFNPWCKNF-PBHICJAKSA-N. The full InChI is InChI=1S/C21H18F5N5O4S/c22-13-1-4-16(5-2-13)36(34,35)31-11-14(23)7-17(31)20(33)28-8-12-10-30(29-19(12)32)15-3-6-18(27-9-15)21(24,25)26/h1-6,9-10,14,17H,7-8,11H2,(H,28,33)(H,29,32)/t14-,17+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 531.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118020025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).