1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one

C22H23F5N4O4S — CID 157409035

About 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one

1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one (PubChem CID 157409035) has the molecular formula C22H23F5N4O4S and a molecular weight of 534.51 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 157409035
• Molecular Formula: C22H23F5N4O4S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.14
• IUPAC Name: 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(N3CC(OC(F)(F)F)C3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H23F5N4O4S/c1-13-18(24)9-19(31(13)36(33,34)17-5-2-14(23)3-6-17)20(32)7-4-15-8-21(29-12-28-15)30-10-16(11-30)35-22(25,26)27/h2-3,5-6,8,12-13,16,18-19H,4,7,9-11H2,1H3/t13-,18+,19-/m0/s1
• InChIKey: QFINOKVMADWLLZ-BKTGTZMESA-N
• XLogP: 3.03
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one?

The IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one (CID 157409035) is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one?

The canonical SMILES for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(N3CC(OC(F)(F)F)C3)ncn2)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-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one?

The InChIKey is QFINOKVMADWLLZ-BKTGTZMESA-N. The full InChI is InChI=1S/C22H23F5N4O4S/c1-13-18(24)9-19(31(13)36(33,34)17-5-2-14(23)3-6-17)20(32)7-4-15-8-21(29-12-28-15)30-10-16(11-30)35-22(25,26)27/h2-3,5-6,8,12-13,16,18-19H,4,7,9-11H2,1H3/t13-,18+,19-/m0/s1.

What are the key properties of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one?

1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one has a molecular weight of 534.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 157409035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).