tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate

C55H55BrN12O8 — CID 167661544

IUPACtert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(-c3ccccn3)cn2)C1.COC(=O)c1ccc(-c2ccccn2)cn1.COC(=O)c1ccc(Br)cn1.N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccccn3)cn2)C1
InChIInChI=1S/C20H24N4O3.C16H15N5O.C12H10N2O2.C7H6BrNO2/c1-20(2,3)27-19(26)24-11-9-15(13-24)23-18(25)17-8-7-14(12-22-17)16-6-4-5-10-21-16;17-11-21-8-6-13(10-21)20-16(22)15-5-4-12(9-19-15)14-3-1-2-7-18-14;1-16-12(15)11-6-5-9(8-14-11)10-4-2-3-7-13-10;1-11-7(10)6-3-2-5(8)4-9-6/h4-8,10,12,15H,9,11,13H2,1-3H3,(H,23,25);1-5,7,9,13H,6,8,10H2,(H,20,22);2-8H,1H3;2-4H,1H3/t15-;13-;;/m11../s1
InChIKeySAJQTYHBQQREAA-BTUKCCEMSA-N
MW1092.02 g/mol
LogP7.87
Rot. Bonds9

About tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate

tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate (PubChem CID 167661544) has the molecular formula C55H55BrN12O8 and a molecular weight of 1092.02 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate
PubChem CID167661544
Molecular FormulaC55H55BrN12O8
Molecular Weight1092.02 g/mol
Exact Mass1090.34
IUPAC Nametert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(-c3ccccn3)cn2)C1.COC(=O)c1ccc(-c2ccccn2)cn1.COC(=O)c1ccc(Br)cn1.N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccccn3)cn2)C1
InChIInChI=1S/C20H24N4O3.C16H15N5O.C12H10N2O2.C7H6BrNO2/c1-20(2,3)27-19(26)24-11-9-15(13-24)23-18(25)17-8-7-14(12-22-17)16-6-4-5-10-21-16;17-11-21-8-6-13(10-21)20-16(22)15-5-4-12(9-19-15)14-3-1-2-7-18-14;1-16-12(15)11-6-5-9(8-14-11)10-4-2-3-7-13-10;1-11-7(10)6-3-2-5(8)4-9-6/h4-8,10,12,15H,9,11,13H2,1-3H3,(H,23,25);1-5,7,9,13H,6,8,10H2,(H,20,22);2-8H,1H3;2-4H,1H3/t15-;13-;;/m11../s1
InChIKeySAJQTYHBQQREAA-BTUKCCEMSA-N
XLogP7.87
TPSA257.60 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.02
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate with MolForge

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Related Compounds

1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanamine;N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;ethyl 2,2,2-trifluoroacetate
CID 157466495
1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone
CID 158176548
sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
CID 158722630
1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;ethyl 2,2,2-trifluoroacetate
CID 162227120
tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile
CID 157460532
3-(bromomethyl)-7-ethyl-5H-quinolin-6-one;tert-butyl 4-[6-(ethylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-ethyl-5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;N-ethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 157725322
3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate
CID 158044496
benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 158403197
2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide;carbon monoxide;methyl 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate
CID 158464257
3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride
CID 158515977
tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate
CID 158677032
tert-butyl 7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate;5,6-dihydrocyclopenta[b]pyridin-7-one;5,6-dihydropyrrolo[3,4-b]pyridin-7-one;ethane;methyl 3-cyanopyridine-2-carboxylate;2-methylpyridine-3-carbonitrile
CID 159666467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate (CID 167661544) is tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(-c3ccccn3)cn2)C1.COC(=O)c1ccc(-c2ccccn2)cn1.COC(=O)c1ccc(Br)cn1.N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccccn3)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate?
The InChIKey is SAJQTYHBQQREAA-BTUKCCEMSA-N. The full InChI is InChI=1S/C20H24N4O3.C16H15N5O.C12H10N2O2.C7H6BrNO2/c1-20(2,3)27-19(26)24-11-9-15(13-24)23-18(25)17-8-7-14(12-22-17)16-6-4-5-10-21-16;17-11-21-8-6-13(10-21)20-16(22)15-5-4-12(9-19-15)14-3-1-2-7-18-14;1-16-12(15)11-6-5-9(8-14-11)10-4-2-3-7-13-10;1-11-7(10)6-3-2-5(8)4-9-6/h4-8,10,12,15H,9,11,13H2,1-3H3,(H,23,25);1-5,7,9,13H,6,8,10H2,(H,20,22);2-8H,1H3;2-4H,1H3/t15-;13-;;/m11../s1.
What are the key properties of tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate?
tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate has a molecular weight of 1092.02 g/mol, XLogP of 7.87, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate is sourced from PubChem (CID 167661544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).