tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride

C146H182Cl2F15IN38O26 — CID 158635835

IUPACtert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride
SMILESCC(C)(C)OC(=O)c1cn(C[C@H](F)CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c2ccc(I)nn2)nn1.CN.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(C(C[C@@H](F)Cn3cc(C(=O)OC(C)(C)C)nn3)(C(=O)OC(C)(C)C)C(C)(C)C)nn2)n1.Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(CC[C@@H](F)Cn3cc(C(=O)O)nn3)nn2)n1.Cc1cc(OC2CC(F)(F)C2)cc(CC(N)=O)n1.Cl.Cl.O=C=O
InChIInChI=1S/C36H48F3N7O6.C25H35FIN5O6.2C24H27F3N8O3.C23H24F3N7O4.C12H14F2N2O2.CH5N.CO2.2ClH/c1-21-13-24(50-25-17-35(38,39)18-25)14-23(40-21)15-29(47)41-28-12-11-27(43-44-28)36(32(2,3)4,31(49)52-34(8,9)10)16-22(37)19-46-20-26(42-45-46)30(48)51-33(5,6)7;1-22(2,3)36-19(33)16-14-32(31-28-16)13-15(26)12-25(20(34)37-23(4,5)6,21(35)38-24(7,8)9)17-10-11-18(27)30-29-17;2*1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2;1-13-6-17(37-18-9-23(25,26)10-18)7-16(27-13)8-21(34)28-20-5-4-15(29-31-20)3-2-14(24)11-33-12-19(22(35)36)30-32-33;1-7-2-9(3-8(16-7)4-11(15)17)18-10-5-12(13,14)6-10;1-2;2-1-3;;/h11-14,20,22,25H,15-19H2,1-10H3,(H,41,44,47);10-11,14-15H,12-13H2,1-9H3;2*5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36);4-7,12,14,18H,2-3,8-11H2,1H3,(H,35,36)(H,28,31,34);2-3,10H,4-6H2,1H3,(H2,15,17);2H2,1H3;;2*1H/t22-,36?;3*15-;14-;;;;;/m11111...../s1
InChIKeyGSIWZKJFUPOVKK-FCSXKTATSA-N
MW3368.08 g/mol
LogP19.26
Rot. Bonds57

About tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride

tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride (PubChem CID 158635835) has the molecular formula C146H182Cl2F15IN38O26 and a molecular weight of 3368.08 g/mol. Its IUPAC name is tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride
PubChem CID158635835
Molecular FormulaC146H182Cl2F15IN38O26
Molecular Weight3368.08 g/mol
Exact Mass3365.23
IUPAC Nametert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride
SMILESCC(C)(C)OC(=O)c1cn(C[C@H](F)CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c2ccc(I)nn2)nn1.CN.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(C(C[C@@H](F)Cn3cc(C(=O)OC(C)(C)C)nn3)(C(=O)OC(C)(C)C)C(C)(C)C)nn2)n1.Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(CC[C@@H](F)Cn3cc(C(=O)O)nn3)nn2)n1.Cc1cc(OC2CC(F)(F)C2)cc(CC(N)=O)n1.Cl.Cl.O=C=O
InChIInChI=1S/C36H48F3N7O6.C25H35FIN5O6.2C24H27F3N8O3.C23H24F3N7O4.C12H14F2N2O2.CH5N.CO2.2ClH/c1-21-13-24(50-25-17-35(38,39)18-25)14-23(40-21)15-29(47)41-28-12-11-27(43-44-28)36(32(2,3)4,31(49)52-34(8,9)10)16-22(37)19-46-20-26(42-45-46)30(48)51-33(5,6)7;1-22(2,3)36-19(33)16-14-32(31-28-16)13-15(26)12-25(20(34)37-23(4,5)6,21(35)38-24(7,8)9)17-10-11-18(27)30-29-17;2*1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2;1-13-6-17(37-18-9-23(25,26)10-18)7-16(27-13)8-21(34)28-20-5-4-15(29-31-20)3-2-14(24)11-33-12-19(22(35)36)30-32-33;1-7-2-9(3-8(16-7)4-11(15)17)18-10-5-12(13,14)6-10;1-2;2-1-3;;/h11-14,20,22,25H,15-19H2,1-10H3,(H,41,44,47);10-11,14-15H,12-13H2,1-9H3;2*5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36);4-7,12,14,18H,2-3,8-11H2,1H3,(H,35,36)(H,28,31,34);2-3,10H,4-6H2,1H3,(H2,15,17);2H2,1H3;;2*1H/t22-,36?;3*15-;14-;;;;;/m11111...../s1
InChIKeyGSIWZKJFUPOVKK-FCSXKTATSA-N
XLogP19.26
TPSA839.70 Ų
H-Bond Donors9
H-Bond Acceptors56
Rotatable Bonds57
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003368.08
LogP ≤ 519.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(R)-di-tert-butyl 2-(3-(4-(tert-butoxycarbonyl)-1H-1,2,3-triazol-1-yl)-2-fluoropropyl)-2-(6-(2-(4-(3,3-difluorocyclobutoxy)pyridin-2-yl)acetamido)pyridazin-3-yl)malonate
CID 118627176
Ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate
CID 118627177
ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate
CID 118653288
Ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate
CID 129244452
2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid
CID 129244542
2-[6-[[2-[4-(3,3-Difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid
CID 129244544
(4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid
CID 129302105
(2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid
CID 141487608
1-[4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxypyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]oxan-4-yl]pyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 146527241
1-[4-[6-[[2-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2S)-2-fluoro-4-[6-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 157113268
1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;1-[4-[6-[bis[(4-methoxyphenyl)methyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;1-[4-[6-[bis[(4-methoxyphenyl)methyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;1-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;2-pyridin-2-ylacetic acid;[4-(trifluoromethyl)-2-pyridinyl]methanamine
CID 157151144
3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide
CID 157287747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride?
The IUPAC name of tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride (CID 158635835) is tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride.
What is the SMILES notation for tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride?
The canonical SMILES for tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride is CC(C)(C)OC(=O)c1cn(C[C@H](F)CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c2ccc(I)nn2)nn1.CN.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(C(C[C@@H](F)Cn3cc(C(=O)OC(C)(C)C)nn3)(C(=O)OC(C)(C)C)C(C)(C)C)nn2)n1.Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(CC[C@@H](F)Cn3cc(C(=O)O)nn3)nn2)n1.Cc1cc(OC2CC(F)(F)C2)cc(CC(N)=O)n1.Cl.Cl.O=C=O.
What is the InChIKey of tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride?
The InChIKey is GSIWZKJFUPOVKK-FCSXKTATSA-N. The full InChI is InChI=1S/C36H48F3N7O6.C25H35FIN5O6.2C24H27F3N8O3.C23H24F3N7O4.C12H14F2N2O2.CH5N.CO2.2ClH/c1-21-13-24(50-25-17-35(38,39)18-25)14-23(40-21)15-29(47)41-28-12-11-27(43-44-28)36(32(2,3)4,31(49)52-34(8,9)10)16-22(37)19-46-20-26(42-45-46)30(48)51-33(5,6)7;1-22(2,3)36-19(33)16-14-32(31-28-16)13-15(26)12-25(20(34)37-23(4,5)6,21(35)38-24(7,8)9)17-10-11-18(27)30-29-17;2*1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2;1-13-6-17(37-18-9-23(25,26)10-18)7-16(27-13)8-21(34)28-20-5-4-15(29-31-20)3-2-14(24)11-33-12-19(22(35)36)30-32-33;1-7-2-9(3-8(16-7)4-11(15)17)18-10-5-12(13,14)6-10;1-2;2-1-3;;/h11-14,20,22,25H,15-19H2,1-10H3,(H,41,44,47);10-11,14-15H,12-13H2,1-9H3;2*5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36);4-7,12,14,18H,2-3,8-11H2,1H3,(H,35,36)(H,28,31,34);2-3,10H,4-6H2,1H3,(H2,15,17);2H2,1H3;;2*1H/t22-,36?;3*15-;14-;;;;;/m11111...../s1.
What are the key properties of tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride?
tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride has a molecular weight of 3368.08 g/mol, XLogP of 19.26, 57 rotatable bonds, 9 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluoro-5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexyl]triazole-4-carboxylate;carbon dioxide;ditert-butyl 2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]-2-(6-iodopyridazin-3-yl)propanedioate;2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetamide;bis(1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;methanamine;dihydrochloride is sourced from PubChem (CID 158635835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).