2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide

C137H152F4N18O14 — CID 158385753

IUPAC2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)CC1CC1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)N(C)C1CC1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NC[C@@H]1CC[C@@H](O)C1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NC[C@H]1CC[C@H](O)C1
InChIInChI=1S/2C35H40FN5O4.C34H36FN3O3.C33H36FN5O3/c2*1-21-14-23(12-13-37-21)33-28-16-24(7-8-25(28)18-38-33)34(43)40-26-9-11-31(35(44)39-17-22-6-10-27(42)15-22)41(19-26)20-29-30(36)4-3-5-32(29)45-2;1-21-14-25(12-13-36-21)34-27-17-24(9-10-26(27)18-37-34)31(39)16-23-8-11-30(32(40)15-22-6-7-22)38(19-23)20-28-29(35)4-3-5-33(28)41-2;1-20-15-21(13-14-35-20)31-26-16-22(7-8-23(26)17-36-31)32(40)37-24-9-12-29(33(41)38(2)25-10-11-25)39(18-24)19-27-28(34)5-4-6-30(27)42-3/h2*3-5,7-8,12-14,16,22,26-27,31,42H,6,9-11,15,17-20H2,1-2H3,(H,39,44)(H,40,43);3-5,9-10,12-14,17,22-23,30H,6-8,11,15-16,18-20H2,1-2H3;4-8,13-16,24-25,29H,9-12,17-19H2,1-3H3,(H,37,40)/t22-,26+,27-,31-;22-,26-,27-,31+;23-,30-;24-,29+/m0101/s1
InChIKeyGWISYCOPVLMFNM-UWVDXWPTSA-N
MW2350.83 g/mol
LogP18.24
Rot. Bonds36

About 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide

2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide (PubChem CID 158385753) has the molecular formula C137H152F4N18O14 and a molecular weight of 2350.83 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
PubChem CID158385753
Molecular FormulaC137H152F4N18O14
Molecular Weight2350.83 g/mol
Exact Mass2349.17
IUPAC Name2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)CC1CC1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)N(C)C1CC1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NC[C@@H]1CC[C@@H](O)C1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NC[C@H]1CC[C@H](O)C1
InChIInChI=1S/2C35H40FN5O4.C34H36FN3O3.C33H36FN5O3/c2*1-21-14-23(12-13-37-21)33-28-16-24(7-8-25(28)18-38-33)34(43)40-26-9-11-31(35(44)39-17-22-6-10-27(42)15-22)41(19-26)20-29-30(36)4-3-5-32(29)45-2;1-21-14-25(12-13-36-21)34-27-17-24(9-10-26(27)18-37-34)31(39)16-23-8-11-30(32(40)15-22-6-7-22)38(19-23)20-28-29(35)4-3-5-33(28)41-2;1-20-15-21(13-14-35-20)31-26-16-22(7-8-23(26)17-36-31)32(40)37-24-9-12-29(33(41)38(2)25-10-11-25)39(18-24)19-27-28(34)5-4-6-30(27)42-3/h2*3-5,7-8,12-14,16,22,26-27,31,42H,6,9-11,15,17-20H2,1-2H3,(H,39,44)(H,40,43);3-5,9-10,12-14,17,22-23,30H,6-8,11,15-16,18-20H2,1-2H3;4-8,13-16,24-25,29H,9-12,17-19H2,1-3H3,(H,37,40)/t22-,26+,27-,31-;22-,26-,27-,31+;23-,30-;24-,29+/m0101/s1
InChIKeyGWISYCOPVLMFNM-UWVDXWPTSA-N
XLogP18.24
TPSA391.29 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002350.83
LogP ≤ 518.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Analyze 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
CID 148808490
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
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
CID 158385754
(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid;(2S)-N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2R)-N-[(1S)-1-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide
CID 158710621
N-cyclopropyl-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[1-(2,2-difluoropropyl)piperidin-4-yl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[(3-fluorophenyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[1-(1-methoxyethenyl)piperidin-4-yl]methyl]benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(6-methoxy-3-pyridinyl)benzamide;methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate
CID 158915943
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
CID 158937806
N-[1-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]butan-2-yl]benzamide;N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-6-ethoxypyridine-2-carboxamide;N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-3-fluoropyridine-2-carboxamide;bis(N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-6-fluoropyridine-2-carboxamide);N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-6-methoxypyridine-2-carboxamide;N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-6-phenylpyridine-2-carboxamide;N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 158990451
2-benzyl-4-propan-2-ylpyridine;2-[(2-methoxyphenyl)methyl]-4-propan-2-ylpyridine;N-methyl-4-(2-methyl-5-propan-2-yl-3-pyridinyl)benzamide;3-(3-methyl-4-propan-2-yl-2-pyridinyl)benzoic acid;1-[3-(2-methyl-5-propan-2-yl-3-pyridinyl)phenyl]ethenamine;[4-(2-methyl-5-propan-2-yl-3-pyridinyl)phenyl]methanol;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159834075
(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid;(2S)-N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2R)-N-[(1S)-1-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid
CID 159967865
2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(4-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 160432766
5-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butylpyridine-2-carboxamide;5-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butylpyridine-2-carboxamide;5-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butylpyridine-2-carboxamide;N-butyl-5-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-2-carboxamide
CID 161644717
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The IUPAC name of 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide (CID 158385753) is 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)CC1CC1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)N(C)C1CC1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NC[C@@H]1CC[C@@H](O)C1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NC[C@H]1CC[C@H](O)C1.
What is the InChIKey of 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The InChIKey is GWISYCOPVLMFNM-UWVDXWPTSA-N. The full InChI is InChI=1S/2C35H40FN5O4.C34H36FN3O3.C33H36FN5O3/c2*1-21-14-23(12-13-37-21)33-28-16-24(7-8-25(28)18-38-33)34(43)40-26-9-11-31(35(44)39-17-22-6-10-27(42)15-22)41(19-26)20-29-30(36)4-3-5-32(29)45-2;1-21-14-25(12-13-36-21)34-27-17-24(9-10-26(27)18-37-34)31(39)16-23-8-11-30(32(40)15-22-6-7-22)38(19-23)20-28-29(35)4-3-5-33(28)41-2;1-20-15-21(13-14-35-20)31-26-16-22(7-8-23(26)17-36-31)32(40)37-24-9-12-29(33(41)38(2)25-10-11-25)39(18-24)19-27-28(34)5-4-6-30(27)42-3/h2*3-5,7-8,12-14,16,22,26-27,31,42H,6,9-11,15,17-20H2,1-2H3,(H,39,44)(H,40,43);3-5,9-10,12-14,17,22-23,30H,6-8,11,15-16,18-20H2,1-2H3;4-8,13-16,24-25,29H,9-12,17-19H2,1-3H3,(H,37,40)/t22-,26+,27-,31-;22-,26-,27-,31+;23-,30-;24-,29+/m0101/s1.
What are the key properties of 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide has a molecular weight of 2350.83 g/mol, XLogP of 18.24, 36 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone;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;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 158385753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).