2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone

C151H151F5N16O11S — CID 159308504

IUPAC2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
SMILESC=C1CC[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)CN1Cc1c(F)cccc1OC.C=C1CC[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CN1Cc1c(F)cccc1OC.COc1cccc(F)c1CN1CC(CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC(OC)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1.[2H]C(c1c(F)cccc1OC)N1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1
InChIInChI=1S/C31H29FN4O2.C31H30FN3O2S.C30H32FN3O3.C30H30FN3O2.C29H30FN3O2/c1-20-6-7-21(17-36(20)19-26-27(32)4-3-5-29(26)38-2)14-28(37)22-8-9-23-16-34-31(25(23)15-22)24-10-11-30-33-12-13-35(30)18-24;1-19-34-27-11-10-22(15-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2;1-19-11-22(9-10-32-19)30-25-14-21(7-8-23(25)15-33-30)28(35)13-20-12-24(36-2)17-34(16-20)18-26-27(31)5-4-6-29(26)37-3;1-19-13-23(11-12-32-19)30-25-15-22(9-10-24(25)16-33-30)28(35)14-21-8-7-20(2)34(17-21)18-26-27(31)5-4-6-29(26)36-3;1-19-13-22(10-11-31-19)29-24-15-21(8-9-23(24)16-32-29)27(34)14-20-5-4-12-33(17-20)18-25-26(30)6-3-7-28(25)35-2/h3-5,8-13,15,18,21H,1,6-7,14,16-17,19H2,2H3;3,6-11,14-15,20H,4-5,12-13,16-18H2,1-2H3;4-11,14,20,24H,12-13,15-18H2,1-3H3;4-6,9-13,15,21H,2,7-8,14,16-18H2,1,3H3;3,6-11,13,15,20H,4-5,12,14,16-18H2,1-2H3/t21-;20-;;21-;20-/m10.10/s1/i;;;;18D/t;;;;18?,20-
InChIKeyLCFPDXBSJSPSKM-QQRJOSFLSA-N
MW2494.03 g/mol
LogP28.68
Rot. Bonds36

About 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone

2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone (PubChem CID 159308504) has the molecular formula C151H151F5N16O11S and a molecular weight of 2494.03 g/mol. Its IUPAC name is 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
PubChem CID159308504
Molecular FormulaC151H151F5N16O11S
Molecular Weight2494.03 g/mol
Exact Mass2492.15
IUPAC Name2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
SMILESC=C1CC[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)CN1Cc1c(F)cccc1OC.C=C1CC[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CN1Cc1c(F)cccc1OC.COc1cccc(F)c1CN1CC(CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC(OC)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1.[2H]C(c1c(F)cccc1OC)N1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1
InChIInChI=1S/C31H29FN4O2.C31H30FN3O2S.C30H32FN3O3.C30H30FN3O2.C29H30FN3O2/c1-20-6-7-21(17-36(20)19-26-27(32)4-3-5-29(26)38-2)14-28(37)22-8-9-23-16-34-31(25(23)15-22)24-10-11-30-33-12-13-35(30)18-24;1-19-34-27-11-10-22(15-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2;1-19-11-22(9-10-32-19)30-25-14-21(7-8-23(25)15-33-30)28(35)13-20-12-24(36-2)17-34(16-20)18-26-27(31)5-4-6-29(26)37-3;1-19-13-23(11-12-32-19)30-25-15-22(9-10-24(25)16-33-30)28(35)14-21-8-7-20(2)34(17-21)18-26-27(31)5-4-6-29(26)36-3;1-19-13-22(10-11-31-19)29-24-15-21(8-9-23(24)16-32-29)27(34)14-20-5-4-12-33(17-20)18-25-26(30)6-3-7-28(25)35-2/h3-5,8-13,15,18,21H,1,6-7,14,16-17,19H2,2H3;3,6-11,14-15,20H,4-5,12-13,16-18H2,1-2H3;4-11,14,20,24H,12-13,15-18H2,1-3H3;4-6,9-13,15,21H,2,7-8,14,16-18H2,1,3H3;3,6-11,13,15,20H,4-5,12,14,16-18H2,1-2H3/t21-;20-;;21-;20-/m10.10/s1/i;;;;18D/t;;;;18?,20-
InChIKeyLCFPDXBSJSPSKM-QQRJOSFLSA-N
XLogP28.68
TPSA287.59 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002494.03
LogP ≤ 528.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 159493017
2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
CID 161234764
CID 157623783
CID 157623783
CID 160167587
CID 160167587
2-(4-Cyclopropyl-3-fluorophenyl)-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-(4-cyclopropyl-3-fluorophenyl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-(4-cyclopropyl-3-fluorophenyl)-1-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethanone;2-(4-cyclopropyl-3-fluorophenyl)-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethanone;2-(4-cyclopropyl-3-fluorophenyl)-1-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone;2-(4-cyclopropyl-3-fluorophenyl)-1-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethanone;2-(4-cyclopropylphenyl)-1-[4-(7-fluoro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethanone;2-(4-cyclopropylphenyl)-1-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethanone;2-(4-cyclopropylphenyl)-1-[4-(6-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethanone
CID 165024930
3-[6-[2-[2-[[5-[4-(7H-cyclopenta[c]pyridin-6-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[2-[2-[[4-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[3-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]propoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[2-[2-[[4-[4-(6-fluoroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[[4-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165047735

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone (CID 159308504) is 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone is C=C1CC[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)CN1Cc1c(F)cccc1OC.C=C1CC[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CN1Cc1c(F)cccc1OC.COc1cccc(F)c1CN1CC(CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC(OC)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1.[2H]C(c1c(F)cccc1OC)N1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1.
What is the InChIKey of 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?
The InChIKey is LCFPDXBSJSPSKM-QQRJOSFLSA-N. The full InChI is InChI=1S/C31H29FN4O2.C31H30FN3O2S.C30H32FN3O3.C30H30FN3O2.C29H30FN3O2/c1-20-6-7-21(17-36(20)19-26-27(32)4-3-5-29(26)38-2)14-28(37)22-8-9-23-16-34-31(25(23)15-22)24-10-11-30-33-12-13-35(30)18-24;1-19-34-27-11-10-22(15-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2;1-19-11-22(9-10-32-19)30-25-14-21(7-8-23(25)15-33-30)28(35)13-20-12-24(36-2)17-34(16-20)18-26-27(31)5-4-6-29(26)37-3;1-19-13-23(11-12-32-19)30-25-15-22(9-10-24(25)16-33-30)28(35)14-21-8-7-20(2)34(17-21)18-26-27(31)5-4-6-29(26)36-3;1-19-13-22(10-11-31-19)29-24-15-21(8-9-23(24)16-32-29)27(34)14-20-5-4-12-33(17-20)18-25-26(30)6-3-7-28(25)35-2/h3-5,8-13,15,18,21H,1,6-7,14,16-17,19H2,2H3;3,6-11,14-15,20H,4-5,12-13,16-18H2,1-2H3;4-11,14,20,24H,12-13,15-18H2,1-3H3;4-6,9-13,15,21H,2,7-8,14,16-18H2,1,3H3;3,6-11,13,15,20H,4-5,12,14,16-18H2,1-2H3/t21-;20-;;21-;20-/m10.10/s1/i;;;;18D/t;;;;18?,20-.
What are the key properties of 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?
2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone has a molecular weight of 2494.03 g/mol, XLogP of 28.68, 36 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[deuterio-(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 159308504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).