(5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione)

C202H163ClF14N38O44 — CID 157159447

IUPAC(5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione)
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-c5ccc(N(C)C)nc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5c(C)n[nH]c5C)c(F)cc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5c(C)nn(C)c5C)c(F)cc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5c(C)nn(C)c5C)c(F)cc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(Cl)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CC(=O)NC5=O)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)C5=O)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC5=O)c(F)cc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C29H26N4O5.2C28H24F2N4O5.C27H22F2N4O5.C24H20F2N6O6.C23H16F2N6O7.C23H18F2N6O6.C20H13ClF2N4O5/c1-32(2)25-9-6-18(14-30-25)17-5-8-23-20(10-17)11-24(38-23)29(13-26(34)31-28(29)36)16-33-15-19-4-7-21(37-3)12-22(19)27(33)35;2*1-13-23(14(2)33(3)32-13)17-7-16-8-21(39-20(16)9-18(17)29)28(10-22(35)31-27(28)37)12-34-11-15-5-6-19(38-4)25(30)24(15)26(34)36;1-12-22(13(2)32-31-12)16-6-15-7-20(38-19(15)8-17(16)28)27(9-21(34)30-26(27)36)11-33-10-14-4-5-18(37-3)24(29)23(14)25(33)35;1-30-5-6-32(23(30)36)19-12(25)7-15-13(27-19)8-16(38-15)24(21(34)28-22(35)29-24)10-31-9-11-3-4-14(37-2)18(26)17(11)20(31)33;1-37-12-3-2-9-6-30(19(33)16(9)17(12)25)8-23(20(34)28-21(35)29-23)14-5-11-13(38-14)4-10(24)18(26-11)31-7-15(32)27-22(31)36;1-36-13-3-2-10-8-30(19(32)16(10)17(13)25)9-23(20(33)28-21(34)29-23)15-7-12-14(37-15)6-11(24)18(27-12)31-5-4-26-22(31)35;1-31-11-3-2-8-6-27(17(28)14(8)15(11)23)7-20(18(29)25-19(30)26-20)13-5-10-12(32-13)4-9(22)16(21)24-10/h4-12,14H,13,15-16H2,1-3H3,(H,31,34,36);2*5-9H,10-12H2,1-4H3,(H,31,35,37);4-8H,9-11H2,1-3H3,(H,31,32)(H,30,34,36);3-4,7-8H,5-6,9-10H2,1-2H3,(H2,28,29,34,35);2-5H,6-8H2,1H3,(H,27,32,36)(H2,28,29,34,35);2-3,6-7H,4-5,8-9H2,1H3,(H,26,35)(H2,28,29,33,34);2-5H,6-7H2,1H3,(H2,25,26,29,30)/t29-;2*28-;27-;24-;2*23-;20-/m11110000/s1
InChIKeyAMETVKJZASRQQX-QRZCTNLUSA-N
MW4128.17 g/mol
LogP20.86
Rot. Bonds40

About (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione)

(5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione) (PubChem CID 157159447) has the molecular formula C202H163ClF14N38O44 and a molecular weight of 4128.17 g/mol. Its IUPAC name is (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione).

Molecular Properties

Compound Name(5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione)
PubChem CID157159447
Molecular FormulaC202H163ClF14N38O44
Molecular Weight4128.17 g/mol
Exact Mass4125.12
IUPAC Name(5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione)
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-c5ccc(N(C)C)nc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5c(C)n[nH]c5C)c(F)cc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5c(C)nn(C)c5C)c(F)cc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5c(C)nn(C)c5C)c(F)cc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(Cl)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CC(=O)NC5=O)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)C5=O)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC5=O)c(F)cc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C29H26N4O5.2C28H24F2N4O5.C27H22F2N4O5.C24H20F2N6O6.C23H16F2N6O7.C23H18F2N6O6.C20H13ClF2N4O5/c1-32(2)25-9-6-18(14-30-25)17-5-8-23-20(10-17)11-24(38-23)29(13-26(34)31-28(29)36)16-33-15-19-4-7-21(37-3)12-22(19)27(33)35;2*1-13-23(14(2)33(3)32-13)17-7-16-8-21(39-20(16)9-18(17)29)28(10-22(35)31-27(28)37)12-34-11-15-5-6-19(38-4)25(30)24(15)26(34)36;1-12-22(13(2)32-31-12)16-6-15-7-20(38-19(15)8-17(16)28)27(9-21(34)30-26(27)36)11-33-10-14-4-5-18(37-3)24(29)23(14)25(33)35;1-30-5-6-32(23(30)36)19-12(25)7-15-13(27-19)8-16(38-15)24(21(34)28-22(35)29-24)10-31-9-11-3-4-14(37-2)18(26)17(11)20(31)33;1-37-12-3-2-9-6-30(19(33)16(9)17(12)25)8-23(20(34)28-21(35)29-23)14-5-11-13(38-14)4-10(24)18(26-11)31-7-15(32)27-22(31)36;1-36-13-3-2-10-8-30(19(32)16(10)17(13)25)9-23(20(33)28-21(34)29-23)15-7-12-14(37-15)6-11(24)18(27-12)31-5-4-26-22(31)35;1-31-11-3-2-8-6-27(17(28)14(8)15(11)23)7-20(18(29)25-19(30)26-20)13-5-10-12(32-13)4-9(22)16(21)24-10/h4-12,14H,13,15-16H2,1-3H3,(H,31,34,36);2*5-9H,10-12H2,1-4H3,(H,31,35,37);4-8H,9-11H2,1-3H3,(H,31,32)(H,30,34,36);3-4,7-8H,5-6,9-10H2,1-2H3,(H2,28,29,34,35);2-5H,6-8H2,1H3,(H,27,32,36)(H2,28,29,34,35);2-3,6-7H,4-5,8-9H2,1H3,(H,26,35)(H2,28,29,33,34);2-5H,6-7H2,1H3,(H2,25,26,29,30)/t29-;2*28-;27-;24-;2*23-;20-/m11110000/s1
InChIKeyAMETVKJZASRQQX-QRZCTNLUSA-N
XLogP20.86
TPSA996.23 Ų
H-Bond Donors15
H-Bond Acceptors55
Rotatable Bonds40
Heavy Atoms299
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004128.17
LogP ≤ 520.86
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1055

Analyze (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione) with MolForge

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What is the IUPAC name of (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione)?
The IUPAC name of (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione) (CID 157159447) is (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione).
What is the SMILES notation for (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione)?
The canonical SMILES for (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione) is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-c5ccc(N(C)C)nc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5c(C)n[nH]c5C)c(F)cc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5c(C)nn(C)c5C)c(F)cc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5c(C)nn(C)c5C)c(F)cc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(Cl)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CC(=O)NC5=O)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)C5=O)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC5=O)c(F)cc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione)?
The InChIKey is AMETVKJZASRQQX-QRZCTNLUSA-N. The full InChI is InChI=1S/C29H26N4O5.2C28H24F2N4O5.C27H22F2N4O5.C24H20F2N6O6.C23H16F2N6O7.C23H18F2N6O6.C20H13ClF2N4O5/c1-32(2)25-9-6-18(14-30-25)17-5-8-23-20(10-17)11-24(38-23)29(13-26(34)31-28(29)36)16-33-15-19-4-7-21(37-3)12-22(19)27(33)35;2*1-13-23(14(2)33(3)32-13)17-7-16-8-21(39-20(16)9-18(17)29)28(10-22(35)31-27(28)37)12-34-11-15-5-6-19(38-4)25(30)24(15)26(34)36;1-12-22(13(2)32-31-12)16-6-15-7-20(38-19(15)8-17(16)28)27(9-21(34)30-26(27)36)11-33-10-14-4-5-18(37-3)24(29)23(14)25(33)35;1-30-5-6-32(23(30)36)19-12(25)7-15-13(27-19)8-16(38-15)24(21(34)28-22(35)29-24)10-31-9-11-3-4-14(37-2)18(26)17(11)20(31)33;1-37-12-3-2-9-6-30(19(33)16(9)17(12)25)8-23(20(34)28-21(35)29-23)14-5-11-13(38-14)4-10(24)18(26-11)31-7-15(32)27-22(31)36;1-36-13-3-2-10-8-30(19(32)16(10)17(13)25)9-23(20(33)28-21(34)29-23)15-7-12-14(37-15)6-11(24)18(27-12)31-5-4-26-22(31)35;1-31-11-3-2-8-6-27(17(28)14(8)15(11)23)7-20(18(29)25-19(30)26-20)13-5-10-12(32-13)4-9(22)16(21)24-10/h4-12,14H,13,15-16H2,1-3H3,(H,31,34,36);2*5-9H,10-12H2,1-4H3,(H,31,35,37);4-8H,9-11H2,1-3H3,(H,31,32)(H,30,34,36);3-4,7-8H,5-6,9-10H2,1-2H3,(H2,28,29,34,35);2-5H,6-8H2,1H3,(H,27,32,36)(H2,28,29,34,35);2-3,6-7H,4-5,8-9H2,1H3,(H,26,35)(H2,28,29,33,34);2-5H,6-7H2,1H3,(H2,25,26,29,30)/t29-;2*28-;27-;24-;2*23-;20-/m11110000/s1.
What are the key properties of (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione)?
(5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione) has a molecular weight of 4128.17 g/mol, XLogP of 20.86, 40 rotatable bonds, 15 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-[5-[6-(dimethylamino)-3-pyridinyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-1-benzofuran-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(2,4-dioxoimidazolidin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(3-methyl-2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-fluoro-5-(2-oxoimidazolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;bis((3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione) is sourced from PubChem (CID 157159447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).