N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

C146H144F6N18O13 — CID 157363959

IUPACN-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1F.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1ccc(C)cc1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Nc1ccc(C)cc1C.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C38H38FN3O3.C37H38FN5O3.C36H35F2N5O4.C35H33F2N5O3/c1-24-7-9-26(10-8-24)18-36(44)34-14-11-27(22-42(34)23-32-33(39)5-4-6-37(32)45-3)19-35(43)28-12-13-30-21-41-38(31(30)20-28)29-15-16-40-25(2)17-29;1-22-8-12-32(23(2)16-22)42-37(45)33-13-11-28(20-43(33)21-30-31(38)6-5-7-34(30)46-4)41-36(44)26-9-10-27-19-40-35(29(27)18-26)25-14-15-39-24(3)17-25;1-21-15-22(13-14-39-21)34-27-16-23(7-8-24(27)18-40-34)35(44)42-26-9-11-31(36(45)41-25-10-12-33(47-3)30(38)17-25)43(19-26)20-28-29(37)5-4-6-32(28)46-2;1-21-15-22(13-14-38-21)33-28-16-23(9-10-24(28)18-39-33)34(43)41-27-11-12-31(35(44)40-26-6-3-5-25(36)17-26)42(19-27)20-29-30(37)7-4-8-32(29)45-2/h4-10,12-13,15-17,20,27,34H,11,14,18-19,21-23H2,1-3H3;5-10,12,14-18,28,33H,11,13,19-21H2,1-4H3,(H,41,44)(H,42,45);4-8,10,12-17,26,31H,9,11,18-20H2,1-3H3,(H,41,45)(H,42,44);3-10,13-17,27,31H,11-12,18-20H2,1-2H3,(H,40,44)(H,41,43)/t27-,34-;28-,33+;26-,31+;27-,31+/m0111/s1
InChIKeyBIYQSBJSIFXJMZ-MDBDCWBXSA-N
MW2472.86 g/mol
LogP23.64
Rot. Bonds35

About N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 157363959) has the molecular formula C146H144F6N18O13 and a molecular weight of 2472.86 g/mol. Its IUPAC name is N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound NameN-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
PubChem CID157363959
Molecular FormulaC146H144F6N18O13
Molecular Weight2472.86 g/mol
Exact Mass2471.11
IUPAC NameN-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1F.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1ccc(C)cc1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Nc1ccc(C)cc1C.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C38H38FN3O3.C37H38FN5O3.C36H35F2N5O4.C35H33F2N5O3/c1-24-7-9-26(10-8-24)18-36(44)34-14-11-27(22-42(34)23-32-33(39)5-4-6-37(32)45-3)19-35(43)28-12-13-30-21-41-38(31(30)20-28)29-15-16-40-25(2)17-29;1-22-8-12-32(23(2)16-22)42-37(45)33-13-11-28(20-43(33)21-30-31(38)6-5-7-34(30)46-4)41-36(44)26-9-10-27-19-40-35(29(27)18-26)25-14-15-39-24(3)17-25;1-21-15-22(13-14-39-21)34-27-16-23(7-8-24(27)18-40-34)35(44)42-26-9-11-31(36(45)41-25-10-12-33(47-3)30(38)17-25)43(19-26)20-28-29(37)5-4-6-32(28)46-2;1-21-15-22(13-14-38-21)33-28-16-23(9-10-24(28)18-39-33)34(43)41-27-11-12-31(35(44)40-26-6-3-5-25(36)17-26)42(19-27)20-29-30(37)7-4-8-32(29)45-2/h4-10,12-13,15-17,20,27,34H,11,14,18-19,21-23H2,1-3H3;5-10,12,14-18,28,33H,11,13,19-21H2,1-4H3,(H,41,44)(H,42,45);4-8,10,12-17,26,31H,9,11,18-20H2,1-3H3,(H,41,45)(H,42,44);3-10,13-17,27,31H,11-12,18-20H2,1-2H3,(H,40,44)(H,41,43)/t27-,34-;28-,33+;26-,31+;27-,31+/m0111/s1
InChIKeyBIYQSBJSIFXJMZ-MDBDCWBXSA-N
XLogP23.64
TPSA368.85 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002472.86
LogP ≤ 523.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone with MolForge

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Related Compounds

N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indole-5-carboxamide
CID 89499249
(2S,5R)-5-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]-N,N-dibutyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidine-2-carboxamide
CID 144302495
N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
CID 147383095
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
CID 147794701
(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
CID 148562150
N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
CID 148913213
N-cyclohexyl-3-pyridin-4-yl-1H-indazole-5-carboxamide;2-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[2-hydroxy-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 157372966
N-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
CID 157621394
(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-5-phenylpentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-5-pyridin-3-ylpentanamide
CID 157630651
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-4-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
CID 157819465
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
CID 157819466
5-[2-[3-(1,1-difluoroethyl)-5-fluorophenoxy]ethyl]-N-(2-methylbutyl)pyridine-2-carboxamide;5-[[2-(1,1-difluoroethyl)phenyl]methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide;5-[(3-fluoro-4-methylphenyl)methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[(3-fluorophenyl)methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 157907869

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 157363959) is N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is COc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1F.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1ccc(C)cc1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Nc1ccc(C)cc1C.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The InChIKey is BIYQSBJSIFXJMZ-MDBDCWBXSA-N. The full InChI is InChI=1S/C38H38FN3O3.C37H38FN5O3.C36H35F2N5O4.C35H33F2N5O3/c1-24-7-9-26(10-8-24)18-36(44)34-14-11-27(22-42(34)23-32-33(39)5-4-6-37(32)45-3)19-35(43)28-12-13-30-21-41-38(31(30)20-28)29-15-16-40-25(2)17-29;1-22-8-12-32(23(2)16-22)42-37(45)33-13-11-28(20-43(33)21-30-31(38)6-5-7-34(30)46-4)41-36(44)26-9-10-27-19-40-35(29(27)18-26)25-14-15-39-24(3)17-25;1-21-15-22(13-14-39-21)34-27-16-23(7-8-24(27)18-40-34)35(44)42-26-9-11-31(36(45)41-25-10-12-33(47-3)30(38)17-25)43(19-26)20-28-29(37)5-4-6-32(28)46-2;1-21-15-22(13-14-38-21)33-28-16-23(9-10-24(28)18-39-33)34(43)41-27-11-12-31(35(44)40-26-6-3-5-25(36)17-26)42(19-27)20-29-30(37)7-4-8-32(29)45-2/h4-10,12-13,15-17,20,27,34H,11,14,18-19,21-23H2,1-3H3;5-10,12,14-18,28,33H,11,13,19-21H2,1-4H3,(H,41,44)(H,42,45);4-8,10,12-17,26,31H,9,11,18-20H2,1-3H3,(H,41,45)(H,42,44);3-10,13-17,27,31H,11-12,18-20H2,1-2H3,(H,40,44)(H,41,43)/t27-,34-;28-,33+;26-,31+;27-,31+/m0111/s1.
What are the key properties of N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 2472.86 g/mol, XLogP of 23.64, 35 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(3-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methylphenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 157363959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).