(2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C₂₃H₂₀F₄N₄O₄S — CID 144826755

About (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 144826755) has the molecular formula C₂₃H₂₀F₄N₄O₄S and a molecular weight of 524.50 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 144826755
• Molecular Formula: C₂₃H₂₀F₄N₄O₄S
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.11
• IUPAC Name: (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)c(O)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H20F4N4O4S/c24-15-4-6-17(7-5-15)36(34,35)31-9-1-2-19(31)22(33)30-12-16-10-18(20(32)13-28-16)14-3-8-21(29-11-14)23(25,26)27/h3-8,10-11,13,19,32H,1-2,9,12H2,(H,30,33)/t19-/m0/s1
• InChIKey: OBDHKALNLDTSNM-IBGZPJMESA-N
• XLogP: 3.48
• TPSA: 112.49 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	524.50
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 144826755) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)c(O)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OBDHKALNLDTSNM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20F4N4O4S/c24-15-4-6-17(7-5-15)36(34,35)31-9-1-2-19(31)22(33)30-12-16-10-18(20(32)13-28-16)14-3-8-21(29-11-14)23(25,26)27/h3-8,10-11,13,19,32H,1-2,9,12H2,(H,30,33)/t19-/m0/s1.

What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144826755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144826755 — identifiers, structure, computed properties (public domain)

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