tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C141H131F16N21O14 — CID 161398951

IUPACtert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)c1
InChIInChI=1S/C38H39F3N4O5.C37H33F5N6O3.C36H33F3N6O3.C30H26F5N5O3/c1-38(2,3)50-37(48)45-21-28(49-22-23-9-6-5-7-10-23)20-33(45)36(47)44-32(17-24-15-26(39)19-27(40)16-24)34-29(11-8-14-43-34)25-12-13-31(41)30(18-25)35(46)42-4;1-43-36(50)29-18-23(11-12-30(29)40)27-9-6-14-45-34(27)32(17-22-15-24(38)19-25(39)16-22)46-33(49)20-48-35(28-8-2-3-10-31(28)47-48)37(41,42)51-21-26-7-4-5-13-44-26;1-40-35(47)30-18-23(9-10-31(30)39)28-7-4-11-43-34(28)24(14-22-15-25(37)19-26(38)16-22)17-27(46)20-45-32-8-3-2-6-29(32)36(44-45)48-21-33-41-12-5-13-42-33;1-36-29(42)19-5-2-4-18(13-19)22-6-3-8-37-27(22)24(12-17-10-20(31)14-21(32)11-17)38-26(41)15-40-25-16-43-9-7-23(25)28(39-40)30(33,34)35/h5-16,18-19,28,32-33H,17,20-22H2,1-4H3,(H,42,46)(H,44,47);4-7,9,11-16,18-19,32H,2-3,8,10,17,20-21H2,1H3,(H,43,50)(H,46,49);4-5,7,9-13,15-16,18-19,24H,2-3,6,8,14,17,20-21H2,1H3,(H,40,47);2-6,8,10-11,13-14,24H,7,9,12,15-16H2,1H3,(H,36,42)(H,38,41)/t28-,32+,33+;32-;2*24-/m1010/s1
InChIKeyVTZDASPMLUISGU-CPNWJFPPSA-N
MW2647.70 g/mol
LogP23.61
Rot. Bonds42

About tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 161398951) has the molecular formula C141H131F16N21O14 and a molecular weight of 2647.70 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
PubChem CID161398951
Molecular FormulaC141H131F16N21O14
Molecular Weight2647.70 g/mol
Exact Mass2645.99
IUPAC Nametert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)c1
InChIInChI=1S/C38H39F3N4O5.C37H33F5N6O3.C36H33F3N6O3.C30H26F5N5O3/c1-38(2,3)50-37(48)45-21-28(49-22-23-9-6-5-7-10-23)20-33(45)36(47)44-32(17-24-15-26(39)19-27(40)16-24)34-29(11-8-14-43-34)25-12-13-31(41)30(18-25)35(46)42-4;1-43-36(50)29-18-23(11-12-30(29)40)27-9-6-14-45-34(27)32(17-22-15-24(38)19-25(39)16-22)46-33(49)20-48-35(28-8-2-3-10-31(28)47-48)37(41,42)51-21-26-7-4-5-13-44-26;1-40-35(47)30-18-23(9-10-31(30)39)28-7-4-11-43-34(28)24(14-22-15-25(37)19-26(38)16-22)17-27(46)20-45-32-8-3-2-6-29(32)36(44-45)48-21-33-41-12-5-13-42-33;1-36-29(42)19-5-2-4-18(13-19)22-6-3-8-37-27(22)24(12-17-10-20(31)14-21(32)11-17)38-26(41)15-40-25-16-43-9-7-23(25)28(39-40)30(33,34)35/h5-16,18-19,28,32-33H,17,20-22H2,1-4H3,(H,42,46)(H,44,47);4-7,9,11-16,18-19,32H,2-3,8,10,17,20-21H2,1H3,(H,43,50)(H,46,49);4-5,7,9-13,15-16,18-19,24H,2-3,6,8,14,17,20-21H2,1H3,(H,40,47);2-6,8,10-11,13-14,24H,7,9,12,15-16H2,1H3,(H,36,42)(H,38,41)/t28-,32+,33+;32-;2*24-/m1010/s1
InChIKeyVTZDASPMLUISGU-CPNWJFPPSA-N
XLogP23.61
TPSA430.92 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002647.70
LogP ≤ 523.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide with MolForge

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Related Compounds

(S)-5-(2-(2-(3,5-difluorophenyl)-1-(2-(3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamido)ethyl)pyridin-3-yl)-2-fluorobenzamide
CID 71186842
5-[2-[2-(3,5-Difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186843
2-[(1-acetylpiperidin-4-yl)methyl]-N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide;(4S)-2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156498760
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 157101288
5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-pyridin-4-yl-1H-indazole-3-carboxamide;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide;5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-4-yl-1H-indazole-3-carboxamide;5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-N-pyridin-4-yl-1H-indazole-3-carboxamide;5-(5-phenoxy-3-pyridinyl)-N-pyridin-4-yl-1H-indazole-3-carboxamide
CID 157102765
1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(1S)-1-[[2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenoxypyrrolidine-2-carboxamide
CID 157382262
N-(2-amino-2-methylpropyl)-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-cyclohexyl-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N,N-dimethylbenzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[(1-methylpiperidin-4-yl)methyl]benzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 157401075
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide;N-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide
CID 157405004
1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one;[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone;benzyl (3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate;propan-2-yl (3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate
CID 157510790
CID 157515292
CID 157515292
4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-(1-methylpiperidin-4-yl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157542731
(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-5-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 157559068

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 161398951) is tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)c1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is VTZDASPMLUISGU-CPNWJFPPSA-N. The full InChI is InChI=1S/C38H39F3N4O5.C37H33F5N6O3.C36H33F3N6O3.C30H26F5N5O3/c1-38(2,3)50-37(48)45-21-28(49-22-23-9-6-5-7-10-23)20-33(45)36(47)44-32(17-24-15-26(39)19-27(40)16-24)34-29(11-8-14-43-34)25-12-13-31(41)30(18-25)35(46)42-4;1-43-36(50)29-18-23(11-12-30(29)40)27-9-6-14-45-34(27)32(17-22-15-24(38)19-25(39)16-22)46-33(49)20-48-35(28-8-2-3-10-31(28)47-48)37(41,42)51-21-26-7-4-5-13-44-26;1-40-35(47)30-18-23(9-10-31(30)39)28-7-4-11-43-34(28)24(14-22-15-25(37)19-26(38)16-22)17-27(46)20-45-32-8-3-2-6-29(32)36(44-45)48-21-33-41-12-5-13-42-33;1-36-29(42)19-5-2-4-18(13-19)22-6-3-8-37-27(22)24(12-17-10-20(31)14-21(32)11-17)38-26(41)15-40-25-16-43-9-7-23(25)28(39-40)30(33,34)35/h5-16,18-19,28,32-33H,17,20-22H2,1-4H3,(H,42,46)(H,44,47);4-7,9,11-16,18-19,32H,2-3,8,10,17,20-21H2,1H3,(H,43,50)(H,46,49);4-5,7,9-13,15-16,18-19,24H,2-3,6,8,14,17,20-21H2,1H3,(H,40,47);2-6,8,10-11,13-14,24H,7,9,12,15-16H2,1H3,(H,36,42)(H,38,41)/t28-,32+,33+;32-;2*24-/m1010/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 2647.70 g/mol, XLogP of 23.61, 42 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 161398951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).