2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone

C155H175F4N25O7S3 — CID 160698524

IUPAC2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone
SMILESCC1CC(CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)CN(Cc2ccccc2F)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.O=C(C[C@@H]1CCCN(Cc2ccsc2)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.O=C(C[C@@H]1CCCN(Cc2nccs2)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2
InChIInChI=1S/C28H30N4OS.C27H31FN4O2.C27H31FN4O.C26H28F2N4O.C24H28N4OS.C23H27N5OS/c33-27(32-13-9-22-15-30-28(25(22)18-32)21-7-10-29-11-8-21)14-20-4-3-12-31(16-20)17-23-19-34-26-6-2-1-5-24(23)26;1-34-25-6-2-5-24(28)23(25)17-31-12-3-4-19(16-31)14-26(33)32-13-9-21-15-30-27(22(21)18-32)20-7-10-29-11-8-20;1-19-12-20(16-31(15-19)17-23-4-2-3-5-25(23)28)13-26(33)32-11-8-22-14-30-27(24(22)18-32)21-6-9-29-10-7-21;27-23-4-1-5-24(28)22(23)16-31-11-2-3-18(15-31)13-25(33)32-12-8-20-14-30-26(21(20)17-32)19-6-9-29-10-7-19;29-23(12-18-2-1-9-27(14-18)15-19-6-11-30-17-19)28-10-5-21-13-26-24(22(21)16-28)20-3-7-25-8-4-20;29-22(12-17-2-1-9-27(14-17)16-21-25-8-11-30-21)28-10-5-19-13-26-23(20(19)15-28)18-3-6-24-7-4-18/h1-2,5-8,10-11,19-20H,3-4,9,12-18H2;2,5-8,10-11,19H,3-4,9,12-18H2,1H3;2-7,9-10,19-20H,8,11-18H2,1H3;1,4-7,9-10,18H,2-3,8,11-17H2;3-4,6-8,11,17-18H,1-2,5,9-10,12-16H2;3-4,6-8,11,17H,1-2,5,9-10,12-16H2/t20-;19-;;2*18-;17-/m00.000/s1
InChIKeyRQHPKKLFSHBJBD-DJSJAPGJSA-N
MW2672.47 g/mol
LogP23.84
Rot. Bonds31

About 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone

2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone (PubChem CID 160698524) has the molecular formula C155H175F4N25O7S3 and a molecular weight of 2672.47 g/mol. Its IUPAC name is 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone
PubChem CID160698524
Molecular FormulaC155H175F4N25O7S3
Molecular Weight2672.47 g/mol
Exact Mass2670.32
IUPAC Name2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone
SMILESCC1CC(CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)CN(Cc2ccccc2F)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.O=C(C[C@@H]1CCCN(Cc2ccsc2)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.O=C(C[C@@H]1CCCN(Cc2nccs2)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2
InChIInChI=1S/C28H30N4OS.C27H31FN4O2.C27H31FN4O.C26H28F2N4O.C24H28N4OS.C23H27N5OS/c33-27(32-13-9-22-15-30-28(25(22)18-32)21-7-10-29-11-8-21)14-20-4-3-12-31(16-20)17-23-19-34-26-6-2-1-5-24(23)26;1-34-25-6-2-5-24(28)23(25)17-31-12-3-4-19(16-31)14-26(33)32-13-9-21-15-30-27(22(21)18-32)20-7-10-29-11-8-20;1-19-12-20(16-31(15-19)17-23-4-2-3-5-25(23)28)13-26(33)32-11-8-22-14-30-27(24(22)18-32)21-6-9-29-10-7-21;27-23-4-1-5-24(28)22(23)16-31-11-2-3-18(15-31)13-25(33)32-12-8-20-14-30-26(21(20)17-32)19-6-9-29-10-7-19;29-23(12-18-2-1-9-27(14-18)15-19-6-11-30-17-19)28-10-5-21-13-26-24(22(21)16-28)20-3-7-25-8-4-20;29-22(12-17-2-1-9-27(14-17)16-21-25-8-11-30-21)28-10-5-19-13-26-23(20(19)15-28)18-3-6-24-7-4-18/h1-2,5-8,10-11,19-20H,3-4,9,12-18H2;2,5-8,10-11,19H,3-4,9,12-18H2,1H3;2-7,9-10,19-20H,8,11-18H2,1H3;1,4-7,9-10,18H,2-3,8,11-17H2;3-4,6-8,11,17-18H,1-2,5,9-10,12-16H2;3-4,6-8,11,17H,1-2,5,9-10,12-16H2/t20-;19-;;2*18-;17-/m00.000/s1
InChIKeyRQHPKKLFSHBJBD-DJSJAPGJSA-N
XLogP23.84
TPSA314.92 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002672.47
LogP ≤ 523.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone?
The IUPAC name of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone (CID 160698524) is 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone is CC1CC(CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)CN(Cc2ccccc2F)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.O=C(C[C@@H]1CCCN(Cc2ccsc2)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.O=C(C[C@@H]1CCCN(Cc2nccs2)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.
What is the InChIKey of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone?
The InChIKey is RQHPKKLFSHBJBD-DJSJAPGJSA-N. The full InChI is InChI=1S/C28H30N4OS.C27H31FN4O2.C27H31FN4O.C26H28F2N4O.C24H28N4OS.C23H27N5OS/c33-27(32-13-9-22-15-30-28(25(22)18-32)21-7-10-29-11-8-21)14-20-4-3-12-31(16-20)17-23-19-34-26-6-2-1-5-24(23)26;1-34-25-6-2-5-24(28)23(25)17-31-12-3-4-19(16-31)14-26(33)32-13-9-21-15-30-27(22(21)18-32)20-7-10-29-11-8-20;1-19-12-20(16-31(15-19)17-23-4-2-3-5-25(23)28)13-26(33)32-11-8-22-14-30-27(24(22)18-32)21-6-9-29-10-7-21;27-23-4-1-5-24(28)22(23)16-31-11-2-3-18(15-31)13-25(33)32-12-8-20-14-30-26(21(20)17-32)19-6-9-29-10-7-19;29-23(12-18-2-1-9-27(14-18)15-19-6-11-30-17-19)28-10-5-21-13-26-24(22(21)16-28)20-3-7-25-8-4-20;29-22(12-17-2-1-9-27(14-17)16-21-25-8-11-30-21)28-10-5-19-13-26-23(20(19)15-28)18-3-6-24-7-4-18/h1-2,5-8,10-11,19-20H,3-4,9,12-18H2;2,5-8,10-11,19H,3-4,9,12-18H2,1H3;2-7,9-10,19-20H,8,11-18H2,1H3;1,4-7,9-10,18H,2-3,8,11-17H2;3-4,6-8,11,17-18H,1-2,5,9-10,12-16H2;3-4,6-8,11,17H,1-2,5,9-10,12-16H2/t20-;19-;;2*18-;17-/m00.000/s1.
What are the key properties of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone?
2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone has a molecular weight of 2672.47 g/mol, XLogP of 23.84, 31 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-(3-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 160698524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).