5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine

C51H46BrF6N11O4 — CID 164954953

IUPAC5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2cnc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CC(=O)N[C@@H]1c1ccccc1.CN.Fc1ccc(-n2ncc3cc(Br)cnc32)cc1
InChIInChI=1S/C25H20F3N5O2.C13H14F2N2O2.C12H7BrFN3.CH5N/c1-25(27,28)24(35)31-20-12-21(34)32(22(20)15-5-3-2-4-6-15)19-11-16-13-30-33(23(16)29-14-19)18-9-7-17(26)8-10-18;1-13(14,15)12(19)16-9-7-10(18)17-11(9)8-5-3-2-4-6-8;13-9-5-8-6-16-17(12(8)15-7-9)11-3-1-10(14)2-4-11;1-2/h2-11,13-14,20,22H,12H2,1H3,(H,31,35);2-6,9,11H,7H2,1H3,(H,16,19)(H,17,18);1-7H;2H2,1H3/t20-,22+;9-,11+;;/m00../s1
InChIKeyBAZCZPUDPHLDRU-KCBUISDUSA-N
MW1070.89 g/mol
LogP8.46
Rot. Bonds9

About 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine

5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine (PubChem CID 164954953) has the molecular formula C51H46BrF6N11O4 and a molecular weight of 1070.89 g/mol. Its IUPAC name is 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine.

Molecular Properties

Compound Name5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
PubChem CID164954953
Molecular FormulaC51H46BrF6N11O4
Molecular Weight1070.89 g/mol
Exact Mass1069.28
IUPAC Name5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2cnc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CC(=O)N[C@@H]1c1ccccc1.CN.Fc1ccc(-n2ncc3cc(Br)cnc32)cc1
InChIInChI=1S/C25H20F3N5O2.C13H14F2N2O2.C12H7BrFN3.CH5N/c1-25(27,28)24(35)31-20-12-21(34)32(22(20)15-5-3-2-4-6-15)19-11-16-13-30-33(23(16)29-14-19)18-9-7-17(26)8-10-18;1-13(14,15)12(19)16-9-7-10(18)17-11(9)8-5-3-2-4-6-8;13-9-5-8-6-16-17(12(8)15-7-9)11-3-1-10(14)2-4-11;1-2/h2-11,13-14,20,22H,12H2,1H3,(H,31,35);2-6,9,11H,7H2,1H3,(H,16,19)(H,17,18);1-7H;2H2,1H3/t20-,22+;9-,11+;;/m00../s1
InChIKeyBAZCZPUDPHLDRU-KCBUISDUSA-N
XLogP8.46
TPSA195.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.89
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine with MolForge

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Related Compounds

2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
CID 138684795
2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
CID 138684797
2,2-difluoro-N-[(3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
CID 141685430
(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 143047038
2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
CID 156632680
potassium;(7S,8aS)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-iodopyridine;2-bromo-5-(3,3,3-trifluoropropyl)pyridine;trifluoro(propyl)boranuide
CID 157177692
5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
CID 157292618
5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;2,2-difluoro-N-[(3S)-1-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
CID 157321292
1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 157398263
(7S,8aS)-2-benzyl-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-benzyl-7-[3-([1,2,4]triazolo[1,5-a]pyridin-5-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-5-yl)propyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromo-[1,2,4]triazolo[1,5-a]pyridine;2-fluoro-6-(trifluoromethyl)pyridine
CID 157704715
N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-1-(4-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-6-oxoheptanamide
CID 158068141
(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;(3R)-3-amino-4-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 158085976

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
The IUPAC name of 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine (CID 164954953) is 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine.
What is the SMILES notation for 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
The canonical SMILES for 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine is CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2cnc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CC(=O)N[C@@H]1c1ccccc1.CN.Fc1ccc(-n2ncc3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
The InChIKey is BAZCZPUDPHLDRU-KCBUISDUSA-N. The full InChI is InChI=1S/C25H20F3N5O2.C13H14F2N2O2.C12H7BrFN3.CH5N/c1-25(27,28)24(35)31-20-12-21(34)32(22(20)15-5-3-2-4-6-15)19-11-16-13-30-33(23(16)29-14-19)18-9-7-17(26)8-10-18;1-13(14,15)12(19)16-9-7-10(18)17-11(9)8-5-3-2-4-6-8;13-9-5-8-6-16-17(12(8)15-7-9)11-3-1-10(14)2-4-11;1-2/h2-11,13-14,20,22H,12H2,1H3,(H,31,35);2-6,9,11H,7H2,1H3,(H,16,19)(H,17,18);1-7H;2H2,1H3/t20-,22+;9-,11+;;/m00../s1.
What are the key properties of 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine has a molecular weight of 1070.89 g/mol, XLogP of 8.46, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine is sourced from PubChem (CID 164954953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).