1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one

C24H23F5N4O4S — CID 146747767

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one (PubChem CID 146747767) has the molecular formula C24H23F5N4O4S and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one
• PubChem CID: 146747767
• Molecular Formula: C24H23F5N4O4S
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.14
• IUPAC Name: 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one
• SMILES: COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H23F5N4O4S/c1-23(11-17(26)14-33(23)38(35,36)19-7-4-16(25)5-8-19)21(34)10-3-15-13-32(31-22(15)37-2)18-6-9-20(30-12-18)24(27,28)29/h4-9,12-13,17H,3,10-11,14H2,1-2H3/t17-,23+/m1/s1
• InChIKey: RMKVISJEXHYLQV-HXOBKFHXSA-N
• XLogP: 4.13
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?

The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one (CID 146747767) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one.

What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?

The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one is COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?

The InChIKey is RMKVISJEXHYLQV-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H23F5N4O4S/c1-23(11-17(26)14-33(23)38(35,36)19-7-4-16(25)5-8-19)21(34)10-3-15-13-32(31-22(15)37-2)18-6-9-20(30-12-18)24(27,28)29/h4-9,12-13,17H,3,10-11,14H2,1-2H3/t17-,23+/m1/s1.

What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one has a molecular weight of 558.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 146747767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).