2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone

C149H160F3N25O6S — CID 158882053

IUPAC2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc4nccn4c2)=NC3)C1.Cc1cccc(C)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc4nccn4c2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2.O=C(C[C@@H]1CCCN(Cc2cccc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2
InChIInChI=1S/C32H33N5O.C30H31N5OS.C30H35N5O.C29H32FN5O2.C28H29F2N5O/c38-31(17-23-5-4-14-35(19-23)20-26-8-3-7-24-6-1-2-9-28(24)26)37-15-12-25-18-34-32(29(25)22-37)27-10-11-30-33-13-16-36(30)21-27;36-29(14-21-4-3-11-33(16-21)17-24-20-37-27-6-2-1-5-25(24)27)35-12-9-22-15-32-30(26(22)19-35)23-7-8-28-31-10-13-34(28)18-23;1-21-5-3-6-22(2)26(21)19-33-12-4-7-23(17-33)15-29(36)35-13-10-24-16-32-30(27(24)20-35)25-8-9-28-31-11-14-34(28)18-25;1-37-26-6-2-5-25(30)24(26)18-33-11-3-4-20(16-33)14-28(36)35-12-9-21-15-32-29(23(21)19-35)22-7-8-27-31-10-13-34(27)17-22;29-24-4-1-5-25(30)23(24)17-33-10-2-3-19(15-33)13-27(36)35-11-8-20-14-32-28(22(20)18-35)21-6-7-26-31-9-12-34(26)16-21/h1-3,6-11,13,16,21,23H,4-5,12,14-15,17-20,22H2;1-2,5-8,10,13,18,20-21H,3-4,9,11-12,14-17,19H2;3,5-6,8-9,11,14,18,23H,4,7,10,12-13,15-17,19-20H2,1-2H3;2,5-8,10,13,17,20H,3-4,9,11-12,14-16,18-19H2,1H3;1,4-7,9,12,16,19H,2-3,8,10-11,13-15,17-18H2/t23-;21-;23-;20-;19-/m00000/s1
InChIKeyJDDMLFKJZITPJZ-XBCQIGQNSA-N
MW2486.15 g/mol
LogP23.25
Rot. Bonds26

About 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone

2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone (PubChem CID 158882053) has the molecular formula C149H160F3N25O6S and a molecular weight of 2486.15 g/mol. Its IUPAC name is 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone
PubChem CID158882053
Molecular FormulaC149H160F3N25O6S
Molecular Weight2486.15 g/mol
Exact Mass2484.27
IUPAC Name2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc4nccn4c2)=NC3)C1.Cc1cccc(C)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc4nccn4c2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2.O=C(C[C@@H]1CCCN(Cc2cccc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2
InChIInChI=1S/C32H33N5O.C30H31N5OS.C30H35N5O.C29H32FN5O2.C28H29F2N5O/c38-31(17-23-5-4-14-35(19-23)20-26-8-3-7-24-6-1-2-9-28(24)26)37-15-12-25-18-34-32(29(25)22-37)27-10-11-30-33-13-16-36(30)21-27;36-29(14-21-4-3-11-33(16-21)17-24-20-37-27-6-2-1-5-25(24)27)35-12-9-22-15-32-30(26(22)19-35)23-7-8-28-31-10-13-34(28)18-23;1-21-5-3-6-22(2)26(21)19-33-12-4-7-23(17-33)15-29(36)35-13-10-24-16-32-30(27(24)20-35)25-8-9-28-31-11-14-34(28)18-25;1-37-26-6-2-5-25(30)24(26)18-33-11-3-4-20(16-33)14-28(36)35-12-9-21-15-32-29(23(21)19-35)22-7-8-27-31-10-13-34(27)17-22;29-24-4-1-5-25(30)23(24)17-33-10-2-3-19(15-33)13-27(36)35-11-8-20-14-32-28(22(20)18-35)21-6-7-26-31-9-12-34(26)16-21/h1-3,6-11,13,16,21,23H,4-5,12,14-15,17-20,22H2;1-2,5-8,10,13,18,20-21H,3-4,9,11-12,14-17,19H2;3,5-6,8-9,11,14,18,23H,4,7,10,12-13,15-17,19-20H2,1-2H3;2,5-8,10,13,17,20H,3-4,9,11-12,14-16,18-19H2,1H3;1,4-7,9,12,16,19H,2-3,8,10-11,13-15,17-18H2/t23-;21-;23-;20-;19-/m00000/s1
InChIKeyJDDMLFKJZITPJZ-XBCQIGQNSA-N
XLogP23.25
TPSA275.28 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002486.15
LogP ≤ 523.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone with MolForge

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Related Compounds

2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 158141682
2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone
CID 159432949
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-a]pyrimidine;2-propan-2-yl-1H-indene;2-propan-2-ylindolizine;2-propan-2-ylisoindole-1,3-dione;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 159787214
pentakis(2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole);[6-(3H-dibenzofuran-3-id-2-yl)-3-pyridinyl]-trimethylgermane;[6-(3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylgermane;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylgermane;pentakis(iridium);trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane;trimethyl-[6-(3H-naphthalen-3-id-2-yl)-3-pyridinyl]germane
CID 163519675
9-(3-Dibenzofuran-4-ylphenyl)-7-phenylimidazo[1,5-a][1,8]naphthyridine;9-(4-dibenzofuran-4-ylphenyl)-7-phenylimidazo[1,5-a][1,8]naphthyridine;9-(4-dibenzothiophen-4-ylphenyl)-7-phenylimidazo[1,5-a][1,8]naphthyridine
CID 164017631
2-[3-[4-Dibenzofuran-3-yl-6-[3-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-phenylimidazo[1,2-a]pyridine;2-[3-[4-dibenzothiophen-3-yl-6-[3-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-phenylimidazo[1,2-a]pyridine;2-[3-[4-(3,5-diphenylphenyl)-6-[3-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-phenylimidazo[1,2-a]pyridine;3-phenyl-2-[3-[4-[3-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]imidazo[1,2-a]pyridine;3-(4-phenylphenyl)-2-[3-[4-[3-[3-(4-phenylphenyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]imidazo[1,2-a]pyridine
CID 165086674

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone?
The IUPAC name of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone (CID 158882053) is 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone is COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc4nccn4c2)=NC3)C1.Cc1cccc(C)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc4nccn4c2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2.O=C(C[C@@H]1CCCN(Cc2cccc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2.
What is the InChIKey of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone?
The InChIKey is JDDMLFKJZITPJZ-XBCQIGQNSA-N. The full InChI is InChI=1S/C32H33N5O.C30H31N5OS.C30H35N5O.C29H32FN5O2.C28H29F2N5O/c38-31(17-23-5-4-14-35(19-23)20-26-8-3-7-24-6-1-2-9-28(24)26)37-15-12-25-18-34-32(29(25)22-37)27-10-11-30-33-13-16-36(30)21-27;36-29(14-21-4-3-11-33(16-21)17-24-20-37-27-6-2-1-5-25(24)27)35-12-9-22-15-32-30(26(22)19-35)23-7-8-28-31-10-13-34(28)18-23;1-21-5-3-6-22(2)26(21)19-33-12-4-7-23(17-33)15-29(36)35-13-10-24-16-32-30(27(24)20-35)25-8-9-28-31-11-14-34(28)18-25;1-37-26-6-2-5-25(30)24(26)18-33-11-3-4-20(16-33)14-28(36)35-12-9-21-15-32-29(23(21)19-35)22-7-8-27-31-10-13-34(27)17-22;29-24-4-1-5-25(30)23(24)17-33-10-2-3-19(15-33)13-27(36)35-11-8-20-14-32-28(22(20)18-35)21-6-7-26-31-9-12-34(26)16-21/h1-3,6-11,13,16,21,23H,4-5,12,14-15,17-20,22H2;1-2,5-8,10,13,18,20-21H,3-4,9,11-12,14-17,19H2;3,5-6,8-9,11,14,18,23H,4,7,10,12-13,15-17,19-20H2,1-2H3;2,5-8,10,13,17,20H,3-4,9,11-12,14-16,18-19H2,1H3;1,4-7,9,12,16,19H,2-3,8,10-11,13-15,17-18H2/t23-;21-;23-;20-;19-/m00000/s1.
What are the key properties of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone?
2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone has a molecular weight of 2486.15 g/mol, XLogP of 23.25, 26 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 158882053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).