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

C160H170F4N20O7S — CID 158141682

IUPAC2-[(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
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc(-c4ccccc4)nc2)=NC3)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccnc(C)c2)=NC3)C1.Cc1cccc(C)c1CN1CC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc(-c4ccccc4)nc2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCC2=C(C1)C(c1ccc(-c3ccccc3)nc1)=NC2.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc(-c3ccccc3)nc1)=NC2
InChIInChI=1S/C34H34N4OS.C33H35FN4O2.C33H36N4O.C32H32F2N4O.C28H33FN4O2/c39-33(17-24-7-6-15-37(20-24)21-28-23-40-32-11-5-4-10-29(28)32)38-16-14-26-18-36-34(30(26)22-38)27-12-13-31(35-19-27)25-8-2-1-3-9-25;1-40-31-11-5-10-29(34)28(31)21-37-15-6-7-23(20-37)17-32(39)38-16-14-25-18-36-33(27(25)22-38)26-12-13-30(35-19-26)24-8-3-2-4-9-24;1-23-7-6-8-24(2)29(23)21-36-15-13-25(20-36)17-32(38)37-16-14-27-18-35-33(30(27)22-37)28-11-12-31(34-19-28)26-9-4-3-5-10-26;33-28-9-4-10-29(34)27(28)20-37-14-5-6-22(19-37)16-31(39)38-15-13-24-17-36-32(26(24)21-38)25-11-12-30(35-18-25)23-7-2-1-3-8-23;1-19-13-21(8-10-30-19)28-23-18-33(12-9-22(23)15-31-28)27(34)14-20-5-4-11-32(16-20)17-24-25(29)6-3-7-26(24)35-2/h1-5,8-13,19,23-24H,6-7,14-18,20-22H2;2-5,8-13,19,23H,6-7,14-18,20-22H2,1H3;3-12,19,25H,13-18,20-22H2,1-2H3;1-4,7-12,18,22H,5-6,13-17,19-21H2;3,6-8,10,13,20H,4-5,9,11-12,14-18H2,1-2H3/t24-;23-;25-;22-;20-/m00000/s1
InChIKeyFUADQMUPMULTCU-ZQMHHFNLSA-N
MW2593.31 g/mol
LogP27.57
Rot. Bonds31

About 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

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 (PubChem CID 158141682) has the molecular formula C160H170F4N20O7S and a molecular weight of 2593.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158141682
Molecular FormulaC160H170F4N20O7S
Molecular Weight2593.31 g/mol
Exact Mass2591.32
IUPAC Name2-[(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
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc(-c4ccccc4)nc2)=NC3)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccnc(C)c2)=NC3)C1.Cc1cccc(C)c1CN1CC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc(-c4ccccc4)nc2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCC2=C(C1)C(c1ccc(-c3ccccc3)nc1)=NC2.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc(-c3ccccc3)nc1)=NC2
InChIInChI=1S/C34H34N4OS.C33H35FN4O2.C33H36N4O.C32H32F2N4O.C28H33FN4O2/c39-33(17-24-7-6-15-37(20-24)21-28-23-40-32-11-5-4-10-29(28)32)38-16-14-26-18-36-34(30(26)22-38)27-12-13-31(35-19-27)25-8-2-1-3-9-25;1-40-31-11-5-10-29(34)28(31)21-37-15-6-7-23(20-37)17-32(39)38-16-14-25-18-36-33(27(25)22-38)26-12-13-30(35-19-26)24-8-3-2-4-9-24;1-23-7-6-8-24(2)29(23)21-36-15-13-25(20-36)17-32(38)37-16-14-27-18-35-33(30(27)22-37)28-11-12-31(34-19-28)26-9-4-3-5-10-26;33-28-9-4-10-29(34)27(28)20-37-14-5-6-22(19-37)16-31(39)38-15-13-24-17-36-32(26(24)21-38)25-11-12-30(35-18-25)23-7-2-1-3-8-23;1-19-13-21(8-10-30-19)28-23-18-33(12-9-22(23)15-31-28)27(34)14-20-5-4-11-32(16-20)17-24-25(29)6-3-7-26(24)35-2/h1-5,8-13,19,23-24H,6-7,14-18,20-22H2;2-5,8-13,19,23H,6-7,14-18,20-22H2,1H3;3-12,19,25H,13-18,20-22H2,1-2H3;1-4,7-12,18,22H,5-6,13-17,19-21H2;3,6-8,10,13,20H,4-5,9,11-12,14-18H2,1-2H3/t24-;23-;25-;22-;20-/m00000/s1
InChIKeyFUADQMUPMULTCU-ZQMHHFNLSA-N
XLogP27.57
TPSA262.46 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms192
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002593.31
LogP ≤ 527.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 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 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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc(-c4ccccc4)nc2)=NC3)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccnc(C)c2)=NC3)C1.Cc1cccc(C)c1CN1CC[C@@H](CC(=O)N2CCC3=C(C2)C(c2ccc(-c4ccccc4)nc2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCC2=C(C1)C(c1ccc(-c3ccccc3)nc1)=NC2.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc(-c3ccccc3)nc1)=NC2.
What is the InChIKey of 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?
The InChIKey is FUADQMUPMULTCU-ZQMHHFNLSA-N. The full InChI is InChI=1S/C34H34N4OS.C33H35FN4O2.C33H36N4O.C32H32F2N4O.C28H33FN4O2/c39-33(17-24-7-6-15-37(20-24)21-28-23-40-32-11-5-4-10-29(28)32)38-16-14-26-18-36-34(30(26)22-38)27-12-13-31(35-19-27)25-8-2-1-3-9-25;1-40-31-11-5-10-29(34)28(31)21-37-15-6-7-23(20-37)17-32(39)38-16-14-25-18-36-33(27(25)22-38)26-12-13-30(35-19-26)24-8-3-2-4-9-24;1-23-7-6-8-24(2)29(23)21-36-15-13-25(20-36)17-32(38)37-16-14-27-18-35-33(30(27)22-37)28-11-12-31(34-19-28)26-9-4-3-5-10-26;33-28-9-4-10-29(34)27(28)20-37-14-5-6-22(19-37)16-31(39)38-15-13-24-17-36-32(26(24)21-38)25-11-12-30(35-18-25)23-7-2-1-3-8-23;1-19-13-21(8-10-30-19)28-23-18-33(12-9-22(23)15-31-28)27(34)14-20-5-4-11-32(16-20)17-24-25(29)6-3-7-26(24)35-2/h1-5,8-13,19,23-24H,6-7,14-18,20-22H2;2-5,8-13,19,23H,6-7,14-18,20-22H2,1H3;3-12,19,25H,13-18,20-22H2,1-2H3;1-4,7-12,18,22H,5-6,13-17,19-21H2;3,6-8,10,13,20H,4-5,9,11-12,14-18H2,1-2H3/t24-;23-;25-;22-;20-/m00000/s1.
What are the key properties of 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?
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 has a molecular weight of 2593.31 g/mol, XLogP of 27.57, 31 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158141682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).