(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide

C135H129F13N12O18S4 — CID 160949035

About (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide

(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide (PubChem CID 160949035) has the molecular formula C135H129F13N12O18S4 and a molecular weight of 2582.82 g/mol. Its IUPAC name is (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide
• PubChem CID: 160949035
• Molecular Formula: C135H129F13N12O18S4
• Molecular Weight: 2582.82 g/mol
• Exact Mass: 2580.82
• IUPAC Name: (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide
• SMILES: CC(F)(F)c1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)cc1.CC(F)(F)c1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4S(C)(=O)=O)c(F)c3F)C2=O)cc1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4cccc(C(C)N)c4)c(F)c3F)C2=O)cc1.Cc1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)c(F)c1.Cc1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cn1
• InChI: InChI=1S/C28H25F4NO4S.C28H28F2N2O4S.C28H28F2N2O2.C26H24F3N3O4S.C25H24F2N4O4S/c1-28(31,32)19-9-7-17(8-10-19)15-20(34)16-18-13-14-33(27(18)35)23-12-11-22(25(29)26(23)30)21-5-3-4-6-24(21)38(2,36)37;1-28(29,30)22-11-7-19(8-12-22)17-24(33)18-21-15-16-32(27(21)34)23-13-9-20(10-14-23)25-5-3-4-6-26(25)31-37(2,35)36;1-17-6-8-19(9-7-17)14-23(33)16-22-12-13-32(28(22)34)25-11-10-24(26(29)27(25)30)21-5-3-4-20(15-21)18(2)31;1-15-11-20(27)22(30-14-15)13-17(33)12-16-9-10-32(26(16)34)23-8-7-19(24(28)25(23)29)18-5-3-4-6-21(18)31-37(2,35)36;1-15-13-29-17(14-28-15)12-18(32)11-16-9-10-31(25(16)33)22-8-7-20(23(26)24(22)27)19-5-3-4-6-21(19)30-36(2,34)35/h3-12,18H,13-16H2,1-2H3;3-14,21,31H,15-18H2,1-2H3;3-11,15,18,22H,12-14,16,31H2,1-2H3;3-8,11,14,16,31H,9-10,12-13H2,1-2H3;3-8,13-14,16,30H,9-12H2,1-2H3/t18-;21-;18?,22-;2*16-/m00000/s1
• InChIKey: SVMWPUSULYBWHV-PFNXRHDTSA-N
• XLogP: 24.67
• TPSA: 424.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2582.82
LogP ≤ 5	24.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?

The IUPAC name of (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide (CID 160949035) is (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide.

What is the SMILES notation for (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?

The canonical SMILES for (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide is CC(F)(F)c1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)cc1.CC(F)(F)c1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4S(C)(=O)=O)c(F)c3F)C2=O)cc1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4cccc(C(C)N)c4)c(F)c3F)C2=O)cc1.Cc1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)c(F)c1.Cc1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cn1.

What is the InChIKey of (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?

The InChIKey is SVMWPUSULYBWHV-PFNXRHDTSA-N. The full InChI is InChI=1S/C28H25F4NO4S.C28H28F2N2O4S.C28H28F2N2O2.C26H24F3N3O4S.C25H24F2N4O4S/c1-28(31,32)19-9-7-17(8-10-19)15-20(34)16-18-13-14-33(27(18)35)23-12-11-22(25(29)26(23)30)21-5-3-4-6-24(21)38(2,36)37;1-28(29,30)22-11-7-19(8-12-22)17-24(33)18-21-15-16-32(27(21)34)23-13-9-20(10-14-23)25-5-3-4-6-26(25)31-37(2,35)36;1-17-6-8-19(9-7-17)14-23(33)16-22-12-13-32(28(22)34)25-11-10-24(26(29)27(25)30)21-5-3-4-20(15-21)18(2)31;1-15-11-20(27)22(30-14-15)13-17(33)12-16-9-10-32(26(16)34)23-8-7-19(24(28)25(23)29)18-5-3-4-6-21(18)31-37(2,35)36;1-15-13-29-17(14-28-15)12-18(32)11-16-9-10-31(25(16)33)22-8-7-20(23(26)24(22)27)19-5-3-4-6-21(19)30-36(2,34)35/h3-12,18H,13-16H2,1-2H3;3-14,21,31H,15-18H2,1-2H3;3-11,15,18,22H,12-14,16,31H2,1-2H3;3-8,11,14,16,31H,9-10,12-13H2,1-2H3;3-8,13-14,16,30H,9-12H2,1-2H3/t18-;21-;18?,22-;2*16-/m00000/s1.

What are the key properties of (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?

(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide has a molecular weight of 2582.82 g/mol, XLogP of 24.67, 40 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 160949035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).