2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde

C149H186Br4F19N23O34S — CID 157242288

IUPAC2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.C.C.C.C.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(COC(F)F)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2cnc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@]2(COC(F)F)C[C@@H]12.CC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(CO)C[C@@H]12.CC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(COC(F)F)C[C@@H]12.Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(COC(F)F)C[C@H]2N1C(=O)OC(C)(C)C.Cc1ccc(Br)nc1N.Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(COC(F)F)C[C@H]2N1C(=O)C(F)(F)F.O=C(O)C(F)(F)S(=O)(=O)F.O=CC(F)(F)F
InChIInChI=1S/C29H27BrF2N8O4.C20H25BrF2N2O4.C20H25F2NO5.C19H25NO5.C16H15BrF5N3O3.C15H13N5O3.C13H19F2NO5.C6H7BrN2.C2HF3O4S.C2HF3O.7CH4/c1-14-4-5-23(30)36-26(14)37-27(43)20-7-29(13-44-28(31)32)8-22(29)40(20)24(42)12-39-21-11-35-19(17-9-33-16(3)34-10-17)6-18(21)25(38-39)15(2)41;1-11-5-6-16(21)24-12(11)7-14(26)13-8-20(10-28-17(22)23)9-15(20)25(13)18(27)29-19(2,3)4;1-19(2,3)28-18(25)23-14(9-20(10-15(20)23)12-27-17(21)22)16(24)26-11-13-7-5-4-6-8-13;1-18(2,3)25-17(23)20-14(9-19(12-21)10-15(19)20)16(22)24-11-13-7-5-4-6-8-13;1-7-2-3-10(17)23-11(7)24-12(26)8-4-15(6-28-14(18)19)5-9(15)25(8)13(27)16(20,21)22;1-8(21)15-11-3-12(10-4-16-9(2)17-5-10)18-6-13(11)20(19-15)7-14(22)23;1-12(2,3)21-11(19)16-7(9(17)18)4-13(5-8(13)16)6-20-10(14)15;1-4-2-3-5(7)9-6(4)8;3-2(4,1(6)7)10(5,8)9;3-2(4,5)1-6;;;;;;;/h4-6,9-11,20,22,28H,7-8,12-13H2,1-3H3,(H,36,37,43);5-6,13,15,17H,7-10H2,1-4H3;4-8,14-15,17H,9-12H2,1-3H3;4-8,14-15,21H,9-12H2,1-3H3;2-3,8-9,14H,4-6H2,1H3,(H,23,24,26);3-6H,7H2,1-2H3,(H,22,23);7-8,10H,4-6H2,1-3H3,(H,17,18);2-3H,1H3,(H2,8,9);(H,6,7);1H;7*1H4/t20-,22+,29-;13-,15+,20-;14-,15+,20-;14-,15+,19-;8-,9+,15-;;7-,8+,13-;;;;;;;;;;/m00000.0........../s1
InChIKeyAVISTKGTHNJNSL-FRRPPHPLSA-N
MW3555.90 g/mol
LogP28.31
Rot. Bonds40

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 157242288) has the molecular formula C149H186Br4F19N23O34S and a molecular weight of 3555.90 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
PubChem CID157242288
Molecular FormulaC149H186Br4F19N23O34S
Molecular Weight3555.90 g/mol
Exact Mass3549.97
IUPAC Name2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.C.C.C.C.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(COC(F)F)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2cnc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@]2(COC(F)F)C[C@@H]12.CC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(CO)C[C@@H]12.CC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(COC(F)F)C[C@@H]12.Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(COC(F)F)C[C@H]2N1C(=O)OC(C)(C)C.Cc1ccc(Br)nc1N.Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(COC(F)F)C[C@H]2N1C(=O)C(F)(F)F.O=C(O)C(F)(F)S(=O)(=O)F.O=CC(F)(F)F
InChIInChI=1S/C29H27BrF2N8O4.C20H25BrF2N2O4.C20H25F2NO5.C19H25NO5.C16H15BrF5N3O3.C15H13N5O3.C13H19F2NO5.C6H7BrN2.C2HF3O4S.C2HF3O.7CH4/c1-14-4-5-23(30)36-26(14)37-27(43)20-7-29(13-44-28(31)32)8-22(29)40(20)24(42)12-39-21-11-35-19(17-9-33-16(3)34-10-17)6-18(21)25(38-39)15(2)41;1-11-5-6-16(21)24-12(11)7-14(26)13-8-20(10-28-17(22)23)9-15(20)25(13)18(27)29-19(2,3)4;1-19(2,3)28-18(25)23-14(9-20(10-15(20)23)12-27-17(21)22)16(24)26-11-13-7-5-4-6-8-13;1-18(2,3)25-17(23)20-14(9-19(12-21)10-15(19)20)16(22)24-11-13-7-5-4-6-8-13;1-7-2-3-10(17)23-11(7)24-12(26)8-4-15(6-28-14(18)19)5-9(15)25(8)13(27)16(20,21)22;1-8(21)15-11-3-12(10-4-16-9(2)17-5-10)18-6-13(11)20(19-15)7-14(22)23;1-12(2,3)21-11(19)16-7(9(17)18)4-13(5-8(13)16)6-20-10(14)15;1-4-2-3-5(7)9-6(4)8;3-2(4,1(6)7)10(5,8)9;3-2(4,5)1-6;;;;;;;/h4-6,9-11,20,22,28H,7-8,12-13H2,1-3H3,(H,36,37,43);5-6,13,15,17H,7-10H2,1-4H3;4-8,14-15,17H,9-12H2,1-3H3;4-8,14-15,21H,9-12H2,1-3H3;2-3,8-9,14H,4-6H2,1H3,(H,23,24,26);3-6H,7H2,1-2H3,(H,22,23);7-8,10H,4-6H2,1-3H3,(H,17,18);2-3H,1H3,(H2,8,9);(H,6,7);1H;7*1H4/t20-,22+,29-;13-,15+,20-;14-,15+,20-;14-,15+,19-;8-,9+,15-;;7-,8+,13-;;;;;;;;;;/m00000.0........../s1
InChIKeyAVISTKGTHNJNSL-FRRPPHPLSA-N
XLogP28.31
TPSA740.84 Ų
H-Bond Donors7
H-Bond Acceptors46
Rotatable Bonds40
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003555.90
LogP ≤ 528.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1046

Analyze 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde (CID 157242288) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde is C.C.C.C.C.C.C.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(COC(F)F)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2cnc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@]2(COC(F)F)C[C@@H]12.CC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(CO)C[C@@H]12.CC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(COC(F)F)C[C@@H]12.Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(COC(F)F)C[C@H]2N1C(=O)OC(C)(C)C.Cc1ccc(Br)nc1N.Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(COC(F)F)C[C@H]2N1C(=O)C(F)(F)F.O=C(O)C(F)(F)S(=O)(=O)F.O=CC(F)(F)F.
What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is AVISTKGTHNJNSL-FRRPPHPLSA-N. The full InChI is InChI=1S/C29H27BrF2N8O4.C20H25BrF2N2O4.C20H25F2NO5.C19H25NO5.C16H15BrF5N3O3.C15H13N5O3.C13H19F2NO5.C6H7BrN2.C2HF3O4S.C2HF3O.7CH4/c1-14-4-5-23(30)36-26(14)37-27(43)20-7-29(13-44-28(31)32)8-22(29)40(20)24(42)12-39-21-11-35-19(17-9-33-16(3)34-10-17)6-18(21)25(38-39)15(2)41;1-11-5-6-16(21)24-12(11)7-14(26)13-8-20(10-28-17(22)23)9-15(20)25(13)18(27)29-19(2,3)4;1-19(2,3)28-18(25)23-14(9-20(10-15(20)23)12-27-17(21)22)16(24)26-11-13-7-5-4-6-8-13;1-18(2,3)25-17(23)20-14(9-19(12-21)10-15(19)20)16(22)24-11-13-7-5-4-6-8-13;1-7-2-3-10(17)23-11(7)24-12(26)8-4-15(6-28-14(18)19)5-9(15)25(8)13(27)16(20,21)22;1-8(21)15-11-3-12(10-4-16-9(2)17-5-10)18-6-13(11)20(19-15)7-14(22)23;1-12(2,3)21-11(19)16-7(9(17)18)4-13(5-8(13)16)6-20-10(14)15;1-4-2-3-5(7)9-6(4)8;3-2(4,1(6)7)10(5,8)9;3-2(4,5)1-6;;;;;;;/h4-6,9-11,20,22,28H,7-8,12-13H2,1-3H3,(H,36,37,43);5-6,13,15,17H,7-10H2,1-4H3;4-8,14-15,17H,9-12H2,1-3H3;4-8,14-15,21H,9-12H2,1-3H3;2-3,8-9,14H,4-6H2,1H3,(H,23,24,26);3-6H,7H2,1-2H3,(H,22,23);7-8,10H,4-6H2,1-3H3,(H,17,18);2-3H,1H3,(H2,8,9);(H,6,7);1H;7*1H4/t20-,22+,29-;13-,15+,20-;14-,15+,20-;14-,15+,19-;8-,9+,15-;;7-,8+,13-;;;;;;;;;;/m00000.0........../s1.
What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 3555.90 g/mol, XLogP of 28.31, 40 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid;(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;6-bromo-3-methylpyridin-2-amine;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(difluoromethoxymethyl)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2,2-difluoro-2-fluorosulfonylacetic acid;(1R,3S,5S)-5-(difluoromethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157242288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).