1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone

C188H221F12N35O13S — CID 160608901

IUPAC1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone
SMILESCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5cn[nH]c5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5nc(C6CC6)sc5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5oncc5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(C(F)(F)F)cnc5C4C)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(Cc6ccccc6)cnc5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4Cc5nnc(C(F)(F)F)n5C(C)(C)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C36H41FN6O2.C32H38FN5O2S.C31H37F4N7O2.C31H36F4N6O2.C29H35FN6O2.C29H34FN5O3/c1-25-21-39-36(40-22-25)41-12-9-27(10-13-41)32-18-28(32)11-16-45-31-8-7-29(33(37)20-31)19-35(44)42-14-15-43-30(23-38-34(43)24-42)17-26-5-3-2-4-6-26;1-20-17-34-32(35-18-20)37-10-6-21(7-11-37)26-14-23(26)9-13-40-25-5-4-24(27(33)16-25)15-30(39)38-12-8-28-29(19-38)41-31(36-28)22-2-3-22;1-19-15-36-29(37-16-19)40-9-6-20(7-10-40)24-12-21(24)8-11-44-23-5-4-22(25(32)14-23)13-27(43)41-17-26-38-39-28(31(33,34)35)42(26)30(2,3)18-41;1-19-16-37-30(38-17-19)39-8-5-21(6-9-39)25-13-22(25)7-12-43-24-4-3-23(26(32)15-24)14-28(42)40-10-11-41-27(31(33,34)35)18-36-29(41)20(40)2;1-19-15-31-29(32-16-19)35-8-4-20(5-9-35)25-12-21(25)7-11-38-24-3-2-22(26(30)14-24)13-28(37)36-10-6-23-17-33-34-27(23)18-36;1-19-15-31-29(32-16-19)34-8-4-20(5-9-34)25-12-21(25)7-11-37-24-3-2-22(26(30)14-24)13-28(36)35-10-6-27-23(18-35)17-33-38-27/h2-8,20-23,27-28,32H,9-19,24H2,1H3;4-5,16-18,21-23,26H,2-3,6-15,19H2,1H3;4-5,14-16,20-21,24H,6-13,17-18H2,1-3H3;3-4,15-18,20-22,25H,5-14H2,1-2H3;2-3,14-17,20-21,25H,4-13,18H2,1H3,(H,33,34);2-3,14-17,20-21,25H,4-13,18H2,1H3/t28-,32-;23-,26-;21-,24-;20?,22-,25-;2*21-,25-/m111111/s1
InChIKeyRFGBRJUSCVDLQB-PVSNJPRZSA-N
MW3439.11 g/mol
LogP30.57
Rot. Bonds51

About 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone

1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone (PubChem CID 160608901) has the molecular formula C188H221F12N35O13S and a molecular weight of 3439.11 g/mol. Its IUPAC name is 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone.

Molecular Properties

Compound Name1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone
PubChem CID160608901
Molecular FormulaC188H221F12N35O13S
Molecular Weight3439.11 g/mol
Exact Mass3436.72
IUPAC Name1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone
SMILESCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5cn[nH]c5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5nc(C6CC6)sc5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5oncc5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(C(F)(F)F)cnc5C4C)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(Cc6ccccc6)cnc5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4Cc5nnc(C(F)(F)F)n5C(C)(C)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C36H41FN6O2.C32H38FN5O2S.C31H37F4N7O2.C31H36F4N6O2.C29H35FN6O2.C29H34FN5O3/c1-25-21-39-36(40-22-25)41-12-9-27(10-13-41)32-18-28(32)11-16-45-31-8-7-29(33(37)20-31)19-35(44)42-14-15-43-30(23-38-34(43)24-42)17-26-5-3-2-4-6-26;1-20-17-34-32(35-18-20)37-10-6-21(7-11-37)26-14-23(26)9-13-40-25-5-4-24(27(33)16-25)15-30(39)38-12-8-28-29(19-38)41-31(36-28)22-2-3-22;1-19-15-36-29(37-16-19)40-9-6-20(7-10-40)24-12-21(24)8-11-44-23-5-4-22(25(32)14-23)13-27(43)41-17-26-38-39-28(31(33,34)35)42(26)30(2,3)18-41;1-19-16-37-30(38-17-19)39-8-5-21(6-9-39)25-13-22(25)7-12-43-24-4-3-23(26(32)15-24)14-28(42)40-10-11-41-27(31(33,34)35)18-36-29(41)20(40)2;1-19-15-31-29(32-16-19)35-8-4-20(5-9-35)25-12-21(25)7-11-38-24-3-2-22(26(30)14-24)13-28(37)36-10-6-23-17-33-34-27(23)18-36;1-19-15-31-29(32-16-19)34-8-4-20(5-9-34)25-12-21(25)7-11-37-24-3-2-22(26(30)14-24)13-28(36)35-10-6-27-23(18-35)17-33-38-27/h2-8,20-23,27-28,32H,9-19,24H2,1H3;4-5,16-18,21-23,26H,2-3,6-15,19H2,1H3;4-5,14-16,20-21,24H,6-13,17-18H2,1-3H3;3-4,15-18,20-22,25H,5-14H2,1-2H3;2-3,14-17,20-21,25H,4-13,18H2,1H3,(H,33,34);2-3,14-17,20-21,25H,4-13,18H2,1H3/t28-,32-;23-,26-;21-,24-;20?,22-,25-;2*21-,25-/m111111/s1
InChIKeyRFGBRJUSCVDLQB-PVSNJPRZSA-N
XLogP30.57
TPSA485.31 Ų
H-Bond Donors1
H-Bond Acceptors42
Rotatable Bonds51
Heavy Atoms249
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003439.11
LogP ≤ 530.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1042

Analyze 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone?
The IUPAC name of 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone (CID 160608901) is 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone.
What is the SMILES notation for 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone?
The canonical SMILES for 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone is Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5cn[nH]c5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5nc(C6CC6)sc5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5oncc5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(C(F)(F)F)cnc5C4C)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(Cc6ccccc6)cnc5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4Cc5nnc(C(F)(F)F)n5C(C)(C)C4)c(F)c3)CC2)nc1.
What is the InChIKey of 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone?
The InChIKey is RFGBRJUSCVDLQB-PVSNJPRZSA-N. The full InChI is InChI=1S/C36H41FN6O2.C32H38FN5O2S.C31H37F4N7O2.C31H36F4N6O2.C29H35FN6O2.C29H34FN5O3/c1-25-21-39-36(40-22-25)41-12-9-27(10-13-41)32-18-28(32)11-16-45-31-8-7-29(33(37)20-31)19-35(44)42-14-15-43-30(23-38-34(43)24-42)17-26-5-3-2-4-6-26;1-20-17-34-32(35-18-20)37-10-6-21(7-11-37)26-14-23(26)9-13-40-25-5-4-24(27(33)16-25)15-30(39)38-12-8-28-29(19-38)41-31(36-28)22-2-3-22;1-19-15-36-29(37-16-19)40-9-6-20(7-10-40)24-12-21(24)8-11-44-23-5-4-22(25(32)14-23)13-27(43)41-17-26-38-39-28(31(33,34)35)42(26)30(2,3)18-41;1-19-16-37-30(38-17-19)39-8-5-21(6-9-39)25-13-22(25)7-12-43-24-4-3-23(26(32)15-24)14-28(42)40-10-11-41-27(31(33,34)35)18-36-29(41)20(40)2;1-19-15-31-29(32-16-19)35-8-4-20(5-9-35)25-12-21(25)7-11-38-24-3-2-22(26(30)14-24)13-28(37)36-10-6-23-17-33-34-27(23)18-36;1-19-15-31-29(32-16-19)34-8-4-20(5-9-34)25-12-21(25)7-11-37-24-3-2-22(26(30)14-24)13-28(36)35-10-6-27-23(18-35)17-33-38-27/h2-8,20-23,27-28,32H,9-19,24H2,1H3;4-5,16-18,21-23,26H,2-3,6-15,19H2,1H3;4-5,14-16,20-21,24H,6-13,17-18H2,1-3H3;3-4,15-18,20-22,25H,5-14H2,1-2H3;2-3,14-17,20-21,25H,4-13,18H2,1H3,(H,33,34);2-3,14-17,20-21,25H,4-13,18H2,1H3/t28-,32-;23-,26-;21-,24-;20?,22-,25-;2*21-,25-/m111111/s1.
What are the key properties of 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone?
1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone has a molecular weight of 3439.11 g/mol, XLogP of 30.57, 51 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone is sourced from PubChem (CID 160608901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).