3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C24H19ClF5N3O3S — CID 147237996

About 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 147237996) has the molecular formula C24H19ClF5N3O3S and a molecular weight of 559.94 g/mol. Its IUPAC name is 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• PubChem CID: 147237996
• Molecular Formula: C24H19ClF5N3O3S
• Molecular Weight: 559.94 g/mol
• Exact Mass: 559.08
• IUPAC Name: 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H19ClF5N3O3S/c25-20-12-31-17(10-19(20)14-1-8-23(32-11-14)24(28,29)30)4-7-22(34)21-9-16(27)13-33(21)37(35,36)18-5-2-15(26)3-6-18/h1-3,5-6,8,10-12,16,21H,4,7,9,13H2/t16-,21+/m1/s1
• InChIKey: CKFHYSOHKYDWHI-IERDGZPVSA-N
• XLogP: 5.26
• TPSA: 80.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.94
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The IUPAC name of 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 147237996) is 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

What is the SMILES notation for 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The canonical SMILES for 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The InChIKey is CKFHYSOHKYDWHI-IERDGZPVSA-N. The full InChI is InChI=1S/C24H19ClF5N3O3S/c25-20-12-31-17(10-19(20)14-1-8-23(32-11-14)24(28,29)30)4-7-22(34)21-9-16(27)13-33(21)37(35,36)18-5-2-15(26)3-6-18/h1-3,5-6,8,10-12,16,21H,4,7,9,13H2/t16-,21+/m1/s1.

What are the key properties of 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 559.94 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 147237996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).