2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate

C86H102BrN17O13 — CID 159192654

IUPAC2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@H](C(C)C)N(CC(=O)Nc3cccc(C)c3)C2=O)cn1.Cc1cccc(NC(=O)CN2C(=O)N(c3ccc(Br)nc3)C[C@@H]2C(C)C)c1.Cc1cccc(NC(=O)CN2C(=O)N(c3ccc(C(=O)N(C)C)nc3)C[C@@H]2C(C)C)c1.Cc1cccc(NC(=O)CN2C(=O)N(c3ccc(C(=O)O)nc3)C[C@@H]2C(C)C)c1
InChIInChI=1S/C23H29N5O3.C22H26N4O4.C21H24N4O4.C20H23BrN4O2/c1-15(2)20-13-27(18-9-10-19(24-12-18)22(30)26(4)5)23(31)28(20)14-21(29)25-17-8-6-7-16(3)11-17;1-14(2)19-12-25(17-8-9-18(23-11-17)21(28)30-4)22(29)26(19)13-20(27)24-16-7-5-6-15(3)10-16;1-13(2)18-11-24(16-7-8-17(20(27)28)22-10-16)21(29)25(18)12-19(26)23-15-6-4-5-14(3)9-15;1-13(2)17-11-24(16-7-8-18(21)22-10-16)20(27)25(17)12-19(26)23-15-6-4-5-14(3)9-15/h6-12,15,20H,13-14H2,1-5H3,(H,25,29);5-11,14,19H,12-13H2,1-4H3,(H,24,27);4-10,13,18H,11-12H2,1-3H3,(H,23,26)(H,27,28);4-10,13,17H,11-12H2,1-3H3,(H,23,26)/t20-;19-;18-;17-/m1111/s1
InChIKeyKOHACEOXGFUOJY-GYYGILCRSA-N
MW1661.77 g/mol
LogP13.13
Rot. Bonds23

About 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate

2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate (PubChem CID 159192654) has the molecular formula C86H102BrN17O13 and a molecular weight of 1661.77 g/mol. Its IUPAC name is 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate
PubChem CID159192654
Molecular FormulaC86H102BrN17O13
Molecular Weight1661.77 g/mol
Exact Mass1659.70
IUPAC Name2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@H](C(C)C)N(CC(=O)Nc3cccc(C)c3)C2=O)cn1.Cc1cccc(NC(=O)CN2C(=O)N(c3ccc(Br)nc3)C[C@@H]2C(C)C)c1.Cc1cccc(NC(=O)CN2C(=O)N(c3ccc(C(=O)N(C)C)nc3)C[C@@H]2C(C)C)c1.Cc1cccc(NC(=O)CN2C(=O)N(c3ccc(C(=O)O)nc3)C[C@@H]2C(C)C)c1
InChIInChI=1S/C23H29N5O3.C22H26N4O4.C21H24N4O4.C20H23BrN4O2/c1-15(2)20-13-27(18-9-10-19(24-12-18)22(30)26(4)5)23(31)28(20)14-21(29)25-17-8-6-7-16(3)11-17;1-14(2)19-12-25(17-8-9-18(23-11-17)21(28)30-4)22(29)26(19)13-20(27)24-16-7-5-6-15(3)10-16;1-13(2)18-11-24(16-7-8-17(20(27)28)22-10-16)21(29)25(18)12-19(26)23-15-6-4-5-14(3)9-15;1-13(2)17-11-24(16-7-8-18(21)22-10-16)20(27)25(17)12-19(26)23-15-6-4-5-14(3)9-15/h6-12,15,20H,13-14H2,1-5H3,(H,25,29);5-11,14,19H,12-13H2,1-4H3,(H,24,27);4-10,13,18H,11-12H2,1-3H3,(H,23,26)(H,27,28);4-10,13,17H,11-12H2,1-3H3,(H,23,26)/t20-;19-;18-;17-/m1111/s1
InChIKeyKOHACEOXGFUOJY-GYYGILCRSA-N
XLogP13.13
TPSA346.07 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.77
LogP ≤ 513.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-bromo-5-(pyrrolidine-1-carbonyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(pyrrolidine-1-carbonyl)benzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide;3-(5-methyl-2-pyridinyl)-5-(pyrrolidine-1-carbonyl)benzoic acid
CID 157903765
2-[2-(5-amino-3-pyridinyl)ethynyl]pyridin-4-amine;6-bromopyridine-2-carboxylic acid;tert-butyl N-(6-bromo-2-pyridinyl)carbamate;tert-butyl N-[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]-4-pyridinyl]carbamate;(2S)-1-(2-phenylacetyl)-N-[5-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-3-pyridinyl]pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid;tributyl(2-tributylstannylethynyl)stannane
CID 157981387
5-bromopyridine-2-carboxylic acid;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;5-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]pyridine-2-carboxylic acid;5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylic acid
CID 158672255
5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate
CID 159221369
N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid
CID 159536177
N-(2-amino-5-phenylphenyl)-5-piperazin-1-ylpyridine-2-carboxamide;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 159541349
bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid
CID 160783767
5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylic acid
CID 161408863

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate (CID 159192654) is 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate is COC(=O)c1ccc(N2C[C@H](C(C)C)N(CC(=O)Nc3cccc(C)c3)C2=O)cn1.Cc1cccc(NC(=O)CN2C(=O)N(c3ccc(Br)nc3)C[C@@H]2C(C)C)c1.Cc1cccc(NC(=O)CN2C(=O)N(c3ccc(C(=O)N(C)C)nc3)C[C@@H]2C(C)C)c1.Cc1cccc(NC(=O)CN2C(=O)N(c3ccc(C(=O)O)nc3)C[C@@H]2C(C)C)c1.
What is the InChIKey of 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate?
The InChIKey is KOHACEOXGFUOJY-GYYGILCRSA-N. The full InChI is InChI=1S/C23H29N5O3.C22H26N4O4.C21H24N4O4.C20H23BrN4O2/c1-15(2)20-13-27(18-9-10-19(24-12-18)22(30)26(4)5)23(31)28(20)14-21(29)25-17-8-6-7-16(3)11-17;1-14(2)19-12-25(17-8-9-18(23-11-17)21(28)30-4)22(29)26(19)13-20(27)24-16-7-5-6-15(3)10-16;1-13(2)18-11-24(16-7-8-17(20(27)28)22-10-16)21(29)25(18)12-19(26)23-15-6-4-5-14(3)9-15;1-13(2)17-11-24(16-7-8-18(21)22-10-16)20(27)25(17)12-19(26)23-15-6-4-5-14(3)9-15/h6-12,15,20H,13-14H2,1-5H3,(H,25,29);5-11,14,19H,12-13H2,1-4H3,(H,24,27);4-10,13,18H,11-12H2,1-3H3,(H,23,26)(H,27,28);4-10,13,17H,11-12H2,1-3H3,(H,23,26)/t20-;19-;18-;17-/m1111/s1.
What are the key properties of 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate?
2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate has a molecular weight of 1661.77 g/mol, XLogP of 13.13, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-(6-bromo-3-pyridinyl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-(3-methylphenyl)acetamide;N,N-dimethyl-5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxamide;5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylic acid;methyl 5-[(4S)-3-[2-(3-methylanilino)-2-oxoethyl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 159192654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).