(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane

C222H219F18N16O27PS5 — CID 161080259

IUPAC(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane
SMILESC.CC(F)(F)c1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)cn1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4cccc(C(C)N)c4)c(F)c3F)C2=O)cc1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4F)c(F)c3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3C(C)C)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3C3CC3)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4P(C)(C)=O)c(F)c3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4S(C)(=O)=O)c(F)c3F)C2=O)nc1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4cccnc4NS(C)(=O)=O)c(F)c3F)C2=O)c(F)c1
InChIInChI=1S/C30H31FN2O4S.C30H33FN2O4S.C28H27F3NO3P.C28H28F2N2O2.C27H27F2N3O4S.C26H21F4NO2.C26H24F3N3O4S.C26H24F2N2O4S.CH4/c1-19-7-8-22(27(31)15-19)16-24(34)17-23-13-14-33(30(23)35)29-12-11-21(18-26(29)20-9-10-20)25-5-3-4-6-28(25)32-38(2,36)37;1-19(2)26-18-21(25-7-5-6-8-28(25)32-38(4,36)37)11-12-29(26)33-14-13-23(30(33)35)17-24(34)16-22-10-9-20(3)15-27(22)31;1-17-8-9-18(23(29)14-17)15-20(33)16-19-12-13-32(28(19)34)24-11-10-22(26(30)27(24)31)21-6-4-5-7-25(21)36(2,3)35;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;1-27(28,29)25-12-7-18(17-30-25)15-22(33)16-20-13-14-32(26(20)34)21-10-8-19(9-11-21)23-5-3-4-6-24(23)31-37(2,35)36;1-15-6-7-16(22(28)12-15)13-18(32)14-17-10-11-31(26(17)33)23-9-8-20(24(29)25(23)30)19-4-2-3-5-21(19)27;1-15-5-6-16(21(27)12-15)13-18(33)14-17-9-11-32(26(17)34)22-8-7-19(23(28)24(22)29)20-4-3-10-30-25(20)31-37(2,35)36;1-16-7-8-18(29-15-16)14-19(31)13-17-11-12-30(26(17)32)22-10-9-21(24(27)25(22)28)20-5-3-4-6-23(20)35(2,33)34;/h3-8,11-12,15,18,20,23,32H,9-10,13-14,16-17H2,1-2H3;5-12,15,18-19,23,32H,13-14,16-17H2,1-4H3;4-11,14,19H,12-13,15-16H2,1-3H3;3-11,15,18,22H,12-14,16,31H2,1-2H3;3-12,17,20,31H,13-16H2,1-2H3;2-9,12,17H,10-11,13-14H2,1H3;3-8,10,12,17H,9,11,13-14H2,1-2H3,(H,30,31);3-10,15,17H,11-14H2,1-2H3;1H4/t2*23-;19-;18?,22-;20-;3*17-;/m00000000./s1
InChIKeyUFUYFIXUOQBOSA-USMBBOCOSA-N
MW4076.55 g/mol
LogP42.74
Rot. Bonds62

About (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane

(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane (PubChem CID 161080259) has the molecular formula C222H219F18N16O27PS5 and a molecular weight of 4076.55 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;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane.

Molecular Properties

Compound Name(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane
PubChem CID161080259
Molecular FormulaC222H219F18N16O27PS5
Molecular Weight4076.55 g/mol
Exact Mass4073.43
IUPAC Name(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane
SMILESC.CC(F)(F)c1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)cn1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4cccc(C(C)N)c4)c(F)c3F)C2=O)cc1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4F)c(F)c3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3C(C)C)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3C3CC3)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4P(C)(C)=O)c(F)c3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4S(C)(=O)=O)c(F)c3F)C2=O)nc1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4cccnc4NS(C)(=O)=O)c(F)c3F)C2=O)c(F)c1
InChIInChI=1S/C30H31FN2O4S.C30H33FN2O4S.C28H27F3NO3P.C28H28F2N2O2.C27H27F2N3O4S.C26H21F4NO2.C26H24F3N3O4S.C26H24F2N2O4S.CH4/c1-19-7-8-22(27(31)15-19)16-24(34)17-23-13-14-33(30(23)35)29-12-11-21(18-26(29)20-9-10-20)25-5-3-4-6-28(25)32-38(2,36)37;1-19(2)26-18-21(25-7-5-6-8-28(25)32-38(4,36)37)11-12-29(26)33-14-13-23(30(33)35)17-24(34)16-22-10-9-20(3)15-27(22)31;1-17-8-9-18(23(29)14-17)15-20(33)16-19-12-13-32(28(19)34)24-11-10-22(26(30)27(24)31)21-6-4-5-7-25(21)36(2,3)35;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;1-27(28,29)25-12-7-18(17-30-25)15-22(33)16-20-13-14-32(26(20)34)21-10-8-19(9-11-21)23-5-3-4-6-24(23)31-37(2,35)36;1-15-6-7-16(22(28)12-15)13-18(32)14-17-10-11-31(26(17)33)23-9-8-20(24(29)25(23)30)19-4-2-3-5-21(19)27;1-15-5-6-16(21(27)12-15)13-18(33)14-17-9-11-32(26(17)34)22-8-7-19(23(28)24(22)29)20-4-3-10-30-25(20)31-37(2,35)36;1-16-7-8-18(29-15-16)14-19(31)13-17-11-12-30(26(17)32)22-10-9-21(24(27)25(22)28)20-5-3-4-6-23(20)35(2,33)34;/h3-8,11-12,15,18,20,23,32H,9-10,13-14,16-17H2,1-2H3;5-12,15,18-19,23,32H,13-14,16-17H2,1-4H3;4-11,14,19H,12-13,15-16H2,1-3H3;3-11,15,18,22H,12-14,16,31H2,1-2H3;3-12,17,20,31H,13-16H2,1-2H3;2-9,12,17H,10-11,13-14H2,1H3;3-8,10,12,17H,9,11,13-14H2,1-2H3,(H,30,31);3-10,15,17H,11-14H2,1-2H3;1H4/t2*23-;19-;18?,22-;20-;3*17-;/m00000000./s1
InChIKeyUFUYFIXUOQBOSA-USMBBOCOSA-N
XLogP42.74
TPSA599.62 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds62
Heavy Atoms289
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004076.55
LogP ≤ 542.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane with MolForge

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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;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane?
The IUPAC name of (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane (CID 161080259) is (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane.
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;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane?
The canonical SMILES for (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane is C.CC(F)(F)c1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)cn1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4cccc(C(C)N)c4)c(F)c3F)C2=O)cc1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4F)c(F)c3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3C(C)C)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3C3CC3)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4P(C)(C)=O)c(F)c3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4S(C)(=O)=O)c(F)c3F)C2=O)nc1.Cc1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4cccnc4NS(C)(=O)=O)c(F)c3F)C2=O)c(F)c1.
What is the InChIKey of (3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane?
The InChIKey is UFUYFIXUOQBOSA-USMBBOCOSA-N. The full InChI is InChI=1S/C30H31FN2O4S.C30H33FN2O4S.C28H27F3NO3P.C28H28F2N2O2.C27H27F2N3O4S.C26H21F4NO2.C26H24F3N3O4S.C26H24F2N2O4S.CH4/c1-19-7-8-22(27(31)15-19)16-24(34)17-23-13-14-33(30(23)35)29-12-11-21(18-26(29)20-9-10-20)25-5-3-4-6-28(25)32-38(2,36)37;1-19(2)26-18-21(25-7-5-6-8-28(25)32-38(4,36)37)11-12-29(26)33-14-13-23(30(33)35)17-24(34)16-22-10-9-20(3)15-27(22)31;1-17-8-9-18(23(29)14-17)15-20(33)16-19-12-13-32(28(19)34)24-11-10-22(26(30)27(24)31)21-6-4-5-7-25(21)36(2,3)35;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;1-27(28,29)25-12-7-18(17-30-25)15-22(33)16-20-13-14-32(26(20)34)21-10-8-19(9-11-21)23-5-3-4-6-24(23)31-37(2,35)36;1-15-6-7-16(22(28)12-15)13-18(32)14-17-10-11-31(26(17)33)23-9-8-20(24(29)25(23)30)19-4-2-3-5-21(19)27;1-15-5-6-16(21(27)12-15)13-18(33)14-17-9-11-32(26(17)34)22-8-7-19(23(28)24(22)29)20-4-3-10-30-25(20)31-37(2,35)36;1-16-7-8-18(29-15-16)14-19(31)13-17-11-12-30(26(17)32)22-10-9-21(24(27)25(22)28)20-5-3-4-6-23(20)35(2,33)34;/h3-8,11-12,15,18,20,23,32H,9-10,13-14,16-17H2,1-2H3;5-12,15,18-19,23,32H,13-14,16-17H2,1-4H3;4-11,14,19H,12-13,15-16H2,1-3H3;3-11,15,18,22H,12-14,16,31H2,1-2H3;3-12,17,20,31H,13-16H2,1-2H3;2-9,12,17H,10-11,13-14H2,1H3;3-8,10,12,17H,9,11,13-14H2,1-2H3,(H,30,31);3-10,15,17H,11-14H2,1-2H3;1H4/t2*23-;19-;18?,22-;20-;3*17-;/m00000000./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;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane?
(3S)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane has a molecular weight of 4076.55 g/mol, XLogP of 42.74, 62 rotatable bonds, 5 hydrogen bond donors, and 31 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;N-[2-[3-cyclopropyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[3-[2,3-difluoro-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]-2-pyridinyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]-3-propan-2-ylphenyl]phenyl]methanesulfonamide;methane is sourced from PubChem (CID 161080259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).