1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol

C56H61Br3N14O4 — CID 87963557

IUPAC1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol
SMILESCN(C)C1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1.CN(CCC#N)CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.OC1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1
InChIInChI=1S/C20H24BrN5O.C18H18BrN5O.C18H19BrN4O2/c1-25(2)16-7-8-26(13-16)9-10-27-17-5-3-14(4-6-17)19-23-18-11-15(21)12-22-20(18)24-19;1-24(8-2-7-20)9-10-25-15-5-3-13(4-6-15)17-22-16-11-14(19)12-21-18(16)23-17;19-13-9-16-18(20-10-13)22-17(21-16)12-1-3-15(4-2-12)25-8-7-23-6-5-14(24)11-23/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,22,23,24);3-6,11-12H,2,8-10H2,1H3,(H,21,22,23);1-4,9-10,14,24H,5-8,11H2,(H,20,21,22)
InChIKeyKVOQOTZPNRSMQD-UHFFFAOYSA-N
MW1233.91 g/mol
LogP9.85
Rot. Bonds18

About 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol

1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol (PubChem CID 87963557) has the molecular formula C56H61Br3N14O4 and a molecular weight of 1233.91 g/mol. Its IUPAC name is 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol
PubChem CID87963557
Molecular FormulaC56H61Br3N14O4
Molecular Weight1233.91 g/mol
Exact Mass1230.26
IUPAC Name1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol
SMILESCN(C)C1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1.CN(CCC#N)CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.OC1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1
InChIInChI=1S/C20H24BrN5O.C18H18BrN5O.C18H19BrN4O2/c1-25(2)16-7-8-26(13-16)9-10-27-17-5-3-14(4-6-17)19-23-18-11-15(21)12-22-20(18)24-19;1-24(8-2-7-20)9-10-25-15-5-3-13(4-6-15)17-22-16-11-14(19)12-21-18(16)23-17;19-13-9-16-18(20-10-13)22-17(21-16)12-1-3-15(4-2-12)25-8-7-23-6-5-14(24)11-23/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,22,23,24);3-6,11-12H,2,8-10H2,1H3,(H,21,22,23);1-4,9-10,14,24H,5-8,11H2,(H,20,21,22)
InChIKeyKVOQOTZPNRSMQD-UHFFFAOYSA-N
XLogP9.85
TPSA209.38 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.91
LogP ≤ 59.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol (CID 87963557) is 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol is CN(C)C1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1.CN(CCC#N)CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.OC1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1.
What is the InChIKey of 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol?
The InChIKey is KVOQOTZPNRSMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O.C18H18BrN5O.C18H19BrN4O2/c1-25(2)16-7-8-26(13-16)9-10-27-17-5-3-14(4-6-17)19-23-18-11-15(21)12-22-20(18)24-19;1-24(8-2-7-20)9-10-25-15-5-3-13(4-6-15)17-22-16-11-14(19)12-21-18(16)23-17;19-13-9-16-18(20-10-13)22-17(21-16)12-1-3-15(4-2-12)25-8-7-23-6-5-14(24)11-23/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,22,23,24);3-6,11-12H,2,8-10H2,1H3,(H,21,22,23);1-4,9-10,14,24H,5-8,11H2,(H,20,21,22).
What are the key properties of 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol?
1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol has a molecular weight of 1233.91 g/mol, XLogP of 9.85, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;3-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-methylamino]propanenitrile;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 87963557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).