3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid

C137H153BBr2ClN37O8 — CID 157215690

IUPAC3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CN(c3ncc(-c4cccc(C#N)c4)cn3)C[C@H]2C1.CC(C)(C)OC(=O)N1CC[C@H]2CN(c3ncc(Br)cn3)C[C@H]2C1.CC(C)(C)OC(=O)N1CC[C@H]2CNC[C@H]2C1.Clc1ncc(Br)cn1.N#Cc1cccc(-c2cnc(N3C[C@H]4CCN(C#N)C[C@H]4C3)nc2)c1.N#Cc1cccc(-c2cnc(N3C[C@H]4CN(C#N)CC[C@H]4C3)nc2)c1.N#Cc1cccc(-c2cnc(N3C[C@H]4CN(C#N)CC[C@H]4C3)nc2)c1.N#Cc1cccc(-c2cnc(N3C[C@H]4CNCC[C@H]4C3)nc2)c1.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C23H27N5O2.3C19H18N6.C18H19N5.C16H23BrN4O2.C12H22N2O2.C7H6BNO2.C4H2BrClN2/c1-23(2,3)30-22(29)27-8-7-18-13-28(15-20(18)14-27)21-25-11-19(12-26-21)17-6-4-5-16(9-17)10-24;3*20-7-14-2-1-3-15(6-14)17-8-22-19(23-9-17)25-11-16-4-5-24(13-21)10-18(16)12-25;19-7-13-2-1-3-14(6-13)16-9-21-18(22-10-16)23-11-15-4-5-20-8-17(15)12-23;1-16(2,3)23-15(22)20-5-4-11-8-21(10-12(11)9-20)14-18-6-13(17)7-19-14;1-12(2,3)16-11(15)14-5-4-9-6-13-7-10(9)8-14;1-9-7-4-2-3-6(5-7)8(10)11;5-3-1-7-4(6)8-2-3/h4-6,9,11-12,18,20H,7-8,13-15H2,1-3H3;3*1-3,6,8-9,16,18H,4-5,10-12H2;1-3,6,9-10,15,17,20H,4-5,8,11-12H2;6-7,11-12H,4-5,8-10H2,1-3H3;9-10,13H,4-8H2,1-3H3;2-5,10-11H;1-2H/t18-,20+;3*16-,18+;15-,17+;11-,12+;9-,10-;;/m0100000../s1
InChIKeyASJUBBBJEDQUFF-DXILHLTLSA-N
MW2652.05 g/mol
LogP18.74
Rot. Bonds12

About 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid

3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid (PubChem CID 157215690) has the molecular formula C137H153BBr2ClN37O8 and a molecular weight of 2652.05 g/mol. Its IUPAC name is 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid.

Molecular Properties

Compound Name3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid
PubChem CID157215690
Molecular FormulaC137H153BBr2ClN37O8
Molecular Weight2652.05 g/mol
Exact Mass2648.09
IUPAC Name3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CN(c3ncc(-c4cccc(C#N)c4)cn3)C[C@H]2C1.CC(C)(C)OC(=O)N1CC[C@H]2CN(c3ncc(Br)cn3)C[C@H]2C1.CC(C)(C)OC(=O)N1CC[C@H]2CNC[C@H]2C1.Clc1ncc(Br)cn1.N#Cc1cccc(-c2cnc(N3C[C@H]4CCN(C#N)C[C@H]4C3)nc2)c1.N#Cc1cccc(-c2cnc(N3C[C@H]4CN(C#N)CC[C@H]4C3)nc2)c1.N#Cc1cccc(-c2cnc(N3C[C@H]4CN(C#N)CC[C@H]4C3)nc2)c1.N#Cc1cccc(-c2cnc(N3C[C@H]4CNCC[C@H]4C3)nc2)c1.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C23H27N5O2.3C19H18N6.C18H19N5.C16H23BrN4O2.C12H22N2O2.C7H6BNO2.C4H2BrClN2/c1-23(2,3)30-22(29)27-8-7-18-13-28(15-20(18)14-27)21-25-11-19(12-26-21)17-6-4-5-16(9-17)10-24;3*20-7-14-2-1-3-15(6-14)17-8-22-19(23-9-17)25-11-16-4-5-24(13-21)10-18(16)12-25;19-7-13-2-1-3-14(6-13)16-9-21-18(22-10-16)23-11-15-4-5-20-8-17(15)12-23;1-16(2,3)23-15(22)20-5-4-11-8-21(10-12(11)9-20)14-18-6-13(17)7-19-14;1-12(2,3)16-11(15)14-5-4-9-6-13-7-10(9)8-14;1-9-7-4-2-3-6(5-7)8(10)11;5-3-1-7-4(6)8-2-3/h4-6,9,11-12,18,20H,7-8,13-15H2,1-3H3;3*1-3,6,8-9,16,18H,4-5,10-12H2;1-3,6,9-10,15,17,20H,4-5,8,11-12H2;6-7,11-12H,4-5,8-10H2,1-3H3;9-10,13H,4-8H2,1-3H3;2-5,10-11H;1-2H/t18-,20+;3*16-,18+;15-,17+;11-,12+;9-,10-;;/m0100000../s1
InChIKeyASJUBBBJEDQUFF-DXILHLTLSA-N
XLogP18.74
TPSA557.44 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds12
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002652.05
LogP ≤ 518.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid with MolForge

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Related Compounds

3-bromo-5-(1-methylindol-2-yl)pyridine-4-carbonitrile;tert-butyl 6-[4-cyano-5-(1-methylindol-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;6-[4-cyano-5-(1-methylindol-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;3-(1-methylindol-2-yl)-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyridine-4-carbonitrile
CID 157317442
Tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane)
CID 158221092
Tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate
CID 158919693

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid?
The IUPAC name of 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid (CID 157215690) is 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid.
What is the SMILES notation for 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid?
The canonical SMILES for 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid is CC(C)(C)OC(=O)N1CC[C@H]2CN(c3ncc(-c4cccc(C#N)c4)cn3)C[C@H]2C1.CC(C)(C)OC(=O)N1CC[C@H]2CN(c3ncc(Br)cn3)C[C@H]2C1.CC(C)(C)OC(=O)N1CC[C@H]2CNC[C@H]2C1.Clc1ncc(Br)cn1.N#Cc1cccc(-c2cnc(N3C[C@H]4CCN(C#N)C[C@H]4C3)nc2)c1.N#Cc1cccc(-c2cnc(N3C[C@H]4CN(C#N)CC[C@H]4C3)nc2)c1.N#Cc1cccc(-c2cnc(N3C[C@H]4CN(C#N)CC[C@H]4C3)nc2)c1.N#Cc1cccc(-c2cnc(N3C[C@H]4CNCC[C@H]4C3)nc2)c1.[C-]#[N+]c1cccc(B(O)O)c1.
What is the InChIKey of 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid?
The InChIKey is ASJUBBBJEDQUFF-DXILHLTLSA-N. The full InChI is InChI=1S/C23H27N5O2.3C19H18N6.C18H19N5.C16H23BrN4O2.C12H22N2O2.C7H6BNO2.C4H2BrClN2/c1-23(2,3)30-22(29)27-8-7-18-13-28(15-20(18)14-27)21-25-11-19(12-26-21)17-6-4-5-16(9-17)10-24;3*20-7-14-2-1-3-15(6-14)17-8-22-19(23-9-17)25-11-16-4-5-24(13-21)10-18(16)12-25;19-7-13-2-1-3-14(6-13)16-9-21-18(22-10-16)23-11-15-4-5-20-8-17(15)12-23;1-16(2,3)23-15(22)20-5-4-11-8-21(10-12(11)9-20)14-18-6-13(17)7-19-14;1-12(2,3)16-11(15)14-5-4-9-6-13-7-10(9)8-14;1-9-7-4-2-3-6(5-7)8(10)11;5-3-1-7-4(6)8-2-3/h4-6,9,11-12,18,20H,7-8,13-15H2,1-3H3;3*1-3,6,8-9,16,18H,4-5,10-12H2;1-3,6,9-10,15,17,20H,4-5,8,11-12H2;6-7,11-12H,4-5,8-10H2,1-3H3;9-10,13H,4-8H2,1-3H3;2-5,10-11H;1-2H/t18-,20+;3*16-,18+;15-,17+;11-,12+;9-,10-;;/m0100000../s1.
What are the key properties of 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid?
3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid has a molecular weight of 2652.05 g/mol, XLogP of 18.74, 12 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-5-yl]benzonitrile;(3aS,7aS)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile;bis((3aR,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile);5-bromo-2-chloropyrimidine;tert-butyl (3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-(5-bromopyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;tert-butyl (3aS,7aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate;(3-isocyanophenyl)boronic acid is sourced from PubChem (CID 157215690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).