3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

C55H58Br2IN11O8 — CID 157274653

IUPAC3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
SMILESBrc1cncc(I)c1.Brc1cncc(N2CCCC2)c1.C.C.C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(N4CCCC4)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H23N5O4.C15H13N3O4.C9H11BrN2.C5H3BrIN.2CH4/c1-33-19-5-4-17-14-29(21(30)20(17)11-19)15-24(22(31)26-23(32)27-24)7-6-16-10-18(13-25-12-16)28-8-2-3-9-28;1-3-15(13(20)16-14(21)17-15)8-18-7-9-4-5-10(22-2)6-11(9)12(18)19;10-8-5-9(7-11-6-8)12-3-1-2-4-12;6-4-1-5(7)3-8-2-4;;/h4-5,10-13H,2-3,8-9,14-15H2,1H3,(H2,26,27,31,32);1,4-6H,7-8H2,2H3,(H2,16,17,20,21);5-7H,1-4H2;1-3H;2*1H4/t24-;15-;;;;/m11..../s1
InChIKeyAYYJWZQEAUUSES-OBGJOIAYSA-N
MW1287.85 g/mol
LogP7.30
Rot. Bonds8

About 3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 157274653) has the molecular formula C55H58Br2IN11O8 and a molecular weight of 1287.85 g/mol. Its IUPAC name is 3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
PubChem CID157274653
Molecular FormulaC55H58Br2IN11O8
Molecular Weight1287.85 g/mol
Exact Mass1285.19
IUPAC Name3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
SMILESBrc1cncc(I)c1.Brc1cncc(N2CCCC2)c1.C.C.C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(N4CCCC4)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H23N5O4.C15H13N3O4.C9H11BrN2.C5H3BrIN.2CH4/c1-33-19-5-4-17-14-29(21(30)20(17)11-19)15-24(22(31)26-23(32)27-24)7-6-16-10-18(13-25-12-16)28-8-2-3-9-28;1-3-15(13(20)16-14(21)17-15)8-18-7-9-4-5-10(22-2)6-11(9)12(18)19;10-8-5-9(7-11-6-8)12-3-1-2-4-12;6-4-1-5(7)3-8-2-4;;/h4-5,10-13H,2-3,8-9,14-15H2,1H3,(H2,26,27,31,32);1,4-6H,7-8H2,2H3,(H2,16,17,20,21);5-7H,1-4H2;1-3H;2*1H4/t24-;15-;;;;/m11..../s1
InChIKeyAYYJWZQEAUUSES-OBGJOIAYSA-N
XLogP7.30
TPSA220.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.85
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of 3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (CID 157274653) is 3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is Brc1cncc(I)c1.Brc1cncc(N2CCCC2)c1.C.C.C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(N4CCCC4)c3)NC(=O)NC1=O)C2.
What is the InChIKey of 3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is AYYJWZQEAUUSES-OBGJOIAYSA-N. The full InChI is InChI=1S/C24H23N5O4.C15H13N3O4.C9H11BrN2.C5H3BrIN.2CH4/c1-33-19-5-4-17-14-29(21(30)20(17)11-19)15-24(22(31)26-23(32)27-24)7-6-16-10-18(13-25-12-16)28-8-2-3-9-28;1-3-15(13(20)16-14(21)17-15)8-18-7-9-4-5-10(22-2)6-11(9)12(18)19;10-8-5-9(7-11-6-8)12-3-1-2-4-12;6-4-1-5(7)3-8-2-4;;/h4-5,10-13H,2-3,8-9,14-15H2,1H3,(H2,26,27,31,32);1,4-6H,7-8H2,2H3,(H2,16,17,20,21);5-7H,1-4H2;1-3H;2*1H4/t24-;15-;;;;/m11..../s1.
What are the key properties of 3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 1287.85 g/mol, XLogP of 7.30, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-iodopyridine;3-bromo-5-pyrrolidin-1-ylpyridine;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;methane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 157274653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).