1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one

C24H22F6N4O3S — CID 158017680

About 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one

1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 158017680) has the molecular formula C24H22F6N4O3S and a molecular weight of 560.52 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one
• PubChem CID: 158017680
• Molecular Formula: C24H22F6N4O3S
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.13
• IUPAC Name: 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cc(C(F)(F)F)nn3C)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H22F6N4O3S/c1-13-17(26)10-21(34(13)38(36,37)16-6-4-15(25)5-7-16)22(35)8-3-14-9-19(31-12-18(14)27)20-11-23(24(28,29)30)32-33(20)2/h4-7,9,11-13,17,21H,3,8,10H2,1-2H3/t13-,17+,21-/m0/s1
• InChIKey: JZHMMVCBQNYKSE-IFCGJNOESA-N
• XLogP: 4.47
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one?

The IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one (CID 158017680) is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one?

The canonical SMILES for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cc(C(F)(F)F)nn3C)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one?

The InChIKey is JZHMMVCBQNYKSE-IFCGJNOESA-N. The full InChI is InChI=1S/C24H22F6N4O3S/c1-13-17(26)10-21(34(13)38(36,37)16-6-4-15(25)5-7-16)22(35)8-3-14-9-19(31-12-18(14)27)20-11-23(24(28,29)30)32-33(20)2/h4-7,9,11-13,17,21H,3,8,10H2,1-2H3/t13-,17+,21-/m0/s1.

What are the key properties of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one?

1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 560.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 158017680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).