N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide

C24H25F5N2O4S — CID 154617032

About N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617032) has the molecular formula C24H25F5N2O4S and a molecular weight of 532.53 g/mol. Its IUPAC name is N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide
• PubChem CID: 154617032
• Molecular Formula: C24H25F5N2O4S
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)C2(O)CCC2)CC1(F)F
• InChI: InChI=1S/C24H25F5N2O4S/c1-2-36(34,35)30-21-18(31(13-24(21,28)29)22(32)23(33)10-5-11-23)12-14-6-3-7-15(19(14)26)16-8-4-9-17(25)20(16)27/h3-4,6-9,18,21,30,33H,2,5,10-13H2,1H3/t18-,21+/m0/s1
• InChIKey: XVSYUMPYKZNBNN-GHTZIAJQSA-N
• XLogP: 3.38
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide?

The IUPAC name of N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide (CID 154617032) is N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide.

What is the SMILES notation for N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide?

The canonical SMILES for N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)C2(O)CCC2)CC1(F)F.

What is the InChIKey of N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide?

The InChIKey is XVSYUMPYKZNBNN-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H25F5N2O4S/c1-2-36(34,35)30-21-18(31(13-24(21,28)29)22(32)23(33)10-5-11-23)12-14-6-3-7-15(19(14)26)16-8-4-9-17(25)20(16)27/h3-4,6-9,18,21,30,33H,2,5,10-13H2,1H3/t18-,21+/m0/s1.

What are the key properties of N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide?

N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 532.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).