4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C56H62BBrF2N8O8 — CID 159463905

IUPAC4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)OC1(C)C.CN1CC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)CC1=O.CN1CC(c2cnc(N)c(Br)c2)CC1=O
InChIInChI=1S/C25H25FN4O3.C21H25BFNO4.C10H12BrN3O/c1-30-13-18(11-23(30)32)17-9-20(24(27)28-12-17)16-7-8-19(21(26)10-16)25(33)29-22(14-31)15-5-3-2-4-6-15;1-20(2)21(3,4)28-22(27-20)15-10-11-16(17(23)12-15)19(26)24-18(13-25)14-8-6-5-7-9-14;1-14-5-7(3-9(14)15)6-2-8(11)10(12)13-4-6/h2-10,12,18,22,31H,11,13-14H2,1H3,(H2,27,28)(H,29,33);5-12,18,25H,13H2,1-4H3,(H,24,26);2,4,7H,3,5H2,1H3,(H2,12,13)/t18?,22-;18-;/m11./s1
InChIKeyLUXYSGSWENQUKS-HMNALHCZSA-N
MW1103.87 g/mol
LogP6.84
Rot. Bonds12

About 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 159463905) has the molecular formula C56H62BBrF2N8O8 and a molecular weight of 1103.87 g/mol. Its IUPAC name is 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID159463905
Molecular FormulaC56H62BBrF2N8O8
Molecular Weight1103.87 g/mol
Exact Mass1102.39
IUPAC Name4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)OC1(C)C.CN1CC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)CC1=O.CN1CC(c2cnc(N)c(Br)c2)CC1=O
InChIInChI=1S/C25H25FN4O3.C21H25BFNO4.C10H12BrN3O/c1-30-13-18(11-23(30)32)17-9-20(24(27)28-12-17)16-7-8-19(21(26)10-16)25(33)29-22(14-31)15-5-3-2-4-6-15;1-20(2)21(3,4)28-22(27-20)15-10-11-16(17(23)12-15)19(26)24-18(13-25)14-8-6-5-7-9-14;1-14-5-7(3-9(14)15)6-2-8(11)10(12)13-4-6/h2-10,12,18,22,31H,11,13-14H2,1H3,(H2,27,28)(H,29,33);5-12,18,25H,13H2,1-4H3,(H,24,26);2,4,7H,3,5H2,1H3,(H2,12,13)/t18?,22-;18-;/m11./s1
InChIKeyLUXYSGSWENQUKS-HMNALHCZSA-N
XLogP6.84
TPSA235.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.87
LogP ≤ 56.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide with MolForge

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Related Compounds

4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045578
4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045579
4-(2-amino-5-cyclohexyl-3-pyridinyl)-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 129305239
4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(6-oxo-1H-pyridin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;5-bromo-1H-pyridin-2-one;3,5-dibromopyrazin-2-amine;N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 157669797
acetonitrile;4-bromo-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;5-bromopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 157673515
4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 158142348
4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;1,1-dichloroethane;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 158161862
4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol
CID 158587813
4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 159609426
4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(6-oxo-1H-pyridin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;5-bromo-1H-pyridin-2-one;3,5-dibromopyrazin-2-amine;N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 159912086
4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(6-oxo-1H-pyridin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;5-bromo-1H-pyridin-2-one;3,5-dibromopyrazin-2-amine;N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane
CID 161096603
4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;1,1-dichloroethane;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 161941802

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 159463905) is 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)OC1(C)C.CN1CC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)CC1=O.CN1CC(c2cnc(N)c(Br)c2)CC1=O.
What is the InChIKey of 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is LUXYSGSWENQUKS-HMNALHCZSA-N. The full InChI is InChI=1S/C25H25FN4O3.C21H25BFNO4.C10H12BrN3O/c1-30-13-18(11-23(30)32)17-9-20(24(27)28-12-17)16-7-8-19(21(26)10-16)25(33)29-22(14-31)15-5-3-2-4-6-15;1-20(2)21(3,4)28-22(27-20)15-10-11-16(17(23)12-15)19(26)24-18(13-25)14-8-6-5-7-9-14;1-14-5-7(3-9(14)15)6-2-8(11)10(12)13-4-6/h2-10,12,18,22,31H,11,13-14H2,1H3,(H2,27,28)(H,29,33);5-12,18,25H,13H2,1-4H3,(H,24,26);2,4,7H,3,5H2,1H3,(H2,12,13)/t18?,22-;18-;/m11./s1.
What are the key properties of 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 1103.87 g/mol, XLogP of 6.84, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 159463905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).