(1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride

C161H175BCl2F7IN36O11S — CID 160865401

IUPAC(1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride
SMILESCC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(Cl)c4F)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4F)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CSF.F.Nc1nccc(C2=NCc3nc(N4CCC5(CC4)Cc4ccccc4C5N)cnc32)c1F.Nc1nccc(C2=NCc3nc(N4CCC5(CC4)Cc4ccccc4[C@@H]5N)cnc32)c1F.OB(O)c1ccnc(Cl)c1F
InChIInChI=1S/C46H47FN8O3.C33H37ClFN7O3.C28H35IN6O3.2C24H24FN7.C5H4BClFNO2.CH3FS.FH/c1-45(2,3)58-44(56)52-41-33-19-11-10-18-32(33)28-46(41)22-25-54(26-23-46)35-29-49-40-39(53-55(43(40)50-35)36-20-12-13-27-57-36)34-21-24-48-42(37(34)47)51-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-32(2,3)45-31(43)39-28-21-9-5-4-8-20(21)18-33(28)12-15-41(16-13-33)23-19-37-27-26(22-11-14-36-29(34)25(22)35)40-42(30(27)38-23)24-10-6-7-17-44-24;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;2*25-19-16(5-8-28-23(19)27)20-21-17(12-29-20)31-18(13-30-21)32-9-6-24(7-10-32)11-14-3-1-2-4-15(14)22(24)26;7-5-4(8)3(6(10)11)1-2-9-5;1-3-2;/h4-11,14-19,21,24,29,36,41H,12-13,20,22-23,25-28H2,1-3H3,(H,52,56);4-5,8-9,11,14,19,24,28H,6-7,10,12-13,15-18H2,1-3H3,(H,39,43);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);2*1-5,8,13,22H,6-7,9-12,26H2,(H2,27,28);1-2,10-11H;1H3;1H/t;;;22-;;;;/m...0..../s1
InChIKeySLAWXMQRPGTUHI-KJWILSGUSA-N
MW3164.09 g/mol
LogP28.15
Rot. Bonds19

About (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride

(1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride (PubChem CID 160865401) has the molecular formula C161H175BCl2F7IN36O11S and a molecular weight of 3164.09 g/mol. Its IUPAC name is (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride.

Molecular Properties

Compound Name(1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride
PubChem CID160865401
Molecular FormulaC161H175BCl2F7IN36O11S
Molecular Weight3164.09 g/mol
Exact Mass3161.24
IUPAC Name(1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride
SMILESCC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(Cl)c4F)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4F)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CSF.F.Nc1nccc(C2=NCc3nc(N4CCC5(CC4)Cc4ccccc4C5N)cnc32)c1F.Nc1nccc(C2=NCc3nc(N4CCC5(CC4)Cc4ccccc4[C@@H]5N)cnc32)c1F.OB(O)c1ccnc(Cl)c1F
InChIInChI=1S/C46H47FN8O3.C33H37ClFN7O3.C28H35IN6O3.2C24H24FN7.C5H4BClFNO2.CH3FS.FH/c1-45(2,3)58-44(56)52-41-33-19-11-10-18-32(33)28-46(41)22-25-54(26-23-46)35-29-49-40-39(53-55(43(40)50-35)36-20-12-13-27-57-36)34-21-24-48-42(37(34)47)51-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-32(2,3)45-31(43)39-28-21-9-5-4-8-20(21)18-33(28)12-15-41(16-13-33)23-19-37-27-26(22-11-14-36-29(34)25(22)35)40-42(30(27)38-23)24-10-6-7-17-44-24;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;2*25-19-16(5-8-28-23(19)27)20-21-17(12-29-20)31-18(13-30-21)32-9-6-24(7-10-32)11-14-3-1-2-4-15(14)22(24)26;7-5-4(8)3(6(10)11)1-2-9-5;1-3-2;/h4-11,14-19,21,24,29,36,41H,12-13,20,22-23,25-28H2,1-3H3,(H,52,56);4-5,8-9,11,14,19,24,28H,6-7,10,12-13,15-18H2,1-3H3,(H,39,43);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);2*1-5,8,13,22H,6-7,9-12,26H2,(H2,27,28);1-2,10-11H;1H3;1H/t;;;22-;;;;/m...0..../s1
InChIKeySLAWXMQRPGTUHI-KJWILSGUSA-N
XLogP28.15
TPSA587.31 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds19
Heavy Atoms220
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003164.09
LogP ≤ 528.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride?
The IUPAC name of (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride (CID 160865401) is (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride.
What is the SMILES notation for (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride?
The canonical SMILES for (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride is CC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(Cl)c4F)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4F)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)NC1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CSF.F.Nc1nccc(C2=NCc3nc(N4CCC5(CC4)Cc4ccccc4C5N)cnc32)c1F.Nc1nccc(C2=NCc3nc(N4CCC5(CC4)Cc4ccccc4[C@@H]5N)cnc32)c1F.OB(O)c1ccnc(Cl)c1F.
What is the InChIKey of (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride?
The InChIKey is SLAWXMQRPGTUHI-KJWILSGUSA-N. The full InChI is InChI=1S/C46H47FN8O3.C33H37ClFN7O3.C28H35IN6O3.2C24H24FN7.C5H4BClFNO2.CH3FS.FH/c1-45(2,3)58-44(56)52-41-33-19-11-10-18-32(33)28-46(41)22-25-54(26-23-46)35-29-49-40-39(53-55(43(40)50-35)36-20-12-13-27-57-36)34-21-24-48-42(37(34)47)51-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-32(2,3)45-31(43)39-28-21-9-5-4-8-20(21)18-33(28)12-15-41(16-13-33)23-19-37-27-26(22-11-14-36-29(34)25(22)35)40-42(30(27)38-23)24-10-6-7-17-44-24;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;2*25-19-16(5-8-28-23(19)27)20-21-17(12-29-20)31-18(13-30-21)32-9-6-24(7-10-32)11-14-3-1-2-4-15(14)22(24)26;7-5-4(8)3(6(10)11)1-2-9-5;1-3-2;/h4-11,14-19,21,24,29,36,41H,12-13,20,22-23,25-28H2,1-3H3,(H,52,56);4-5,8-9,11,14,19,24,28H,6-7,10,12-13,15-18H2,1-3H3,(H,39,43);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);2*1-5,8,13,22H,6-7,9-12,26H2,(H2,27,28);1-2,10-11H;1H3;1H/t;;;22-;;;;/m...0..../s1.
What are the key properties of (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride?
(1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride has a molecular weight of 3164.09 g/mol, XLogP of 28.15, 19 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;1'-[7-(2-amino-3-fluoro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[1'-[3-[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chloro-3-fluoro-4-pyridinyl)boronic acid;methyl thiohypofluorite;hydrofluoride is sourced from PubChem (CID 160865401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).