1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one

C55H68BBrN8O8 — CID 161259214

IUPAC1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CC2CCN(c3ccc(-c4cn[nH]c4)c(C)n3)C2=O)c1C.COc1cccc(CC2CCN(c3ccc(Br)c(C)n3)C2=O)c1C
InChIInChI=1S/C22H24N4O2.C19H21BrN2O2.C14H23BN2O4/c1-14-16(5-4-6-20(14)28-3)11-17-9-10-26(22(17)27)21-8-7-19(15(2)25-21)18-12-23-24-13-18;1-12-14(5-4-6-17(12)24-3)11-15-9-10-22(19(15)23)18-8-7-16(20)13(2)21-18;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h4-8,12-13,17H,9-11H2,1-3H3,(H,23,24);4-8,15H,9-11H2,1-3H3;8-9H,1-7H3
InChIKeyVCIHGJWGMHEXKL-UHFFFAOYSA-N
MW1059.91 g/mol
LogP9.72
Rot. Bonds10

About 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one

1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 161259214) has the molecular formula C55H68BBrN8O8 and a molecular weight of 1059.91 g/mol. Its IUPAC name is 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID161259214
Molecular FormulaC55H68BBrN8O8
Molecular Weight1059.91 g/mol
Exact Mass1058.44
IUPAC Name1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CC2CCN(c3ccc(-c4cn[nH]c4)c(C)n3)C2=O)c1C.COc1cccc(CC2CCN(c3ccc(Br)c(C)n3)C2=O)c1C
InChIInChI=1S/C22H24N4O2.C19H21BrN2O2.C14H23BN2O4/c1-14-16(5-4-6-20(14)28-3)11-17-9-10-26(22(17)27)21-8-7-19(15(2)25-21)18-12-23-24-13-18;1-12-14(5-4-6-17(12)24-3)11-15-9-10-22(19(15)23)18-8-7-16(20)13(2)21-18;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h4-8,12-13,17H,9-11H2,1-3H3,(H,23,24);4-8,15H,9-11H2,1-3H3;8-9H,1-7H3
InChIKeyVCIHGJWGMHEXKL-UHFFFAOYSA-N
XLogP9.72
TPSA176.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.91
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one with MolForge

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Related Compounds

3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 158849563
(3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one
CID 162045090
tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 159966107
3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 161403764
1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane
CID 159440820
tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001
N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815382
3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 118238909
1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 161203994
6-bromo-2-chloroquinoxaline;6-bromo-N-[(1R)-1-(3-methoxyphenyl)ethyl]quinoxalin-2-amine;tert-butyl 4-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]quinoxalin-6-yl]pyrazole-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158759779
1-[3-(1-hydroxyethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 158605330
tert-butyl (4S)-2,2-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 142603673

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one (CID 161259214) is 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CC2CCN(c3ccc(-c4cn[nH]c4)c(C)n3)C2=O)c1C.COc1cccc(CC2CCN(c3ccc(Br)c(C)n3)C2=O)c1C.
What is the InChIKey of 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is VCIHGJWGMHEXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C19H21BrN2O2.C14H23BN2O4/c1-14-16(5-4-6-20(14)28-3)11-17-9-10-26(22(17)27)21-8-7-19(15(2)25-21)18-12-23-24-13-18;1-12-14(5-4-6-17(12)24-3)11-15-9-10-22(19(15)23)18-8-7-16(20)13(2)21-18;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h4-8,12-13,17H,9-11H2,1-3H3,(H,23,24);4-8,15H,9-11H2,1-3H3;8-9H,1-7H3.
What are the key properties of 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one?
1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 1059.91 g/mol, XLogP of 9.72, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 161259214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).