2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

C34H35FN8O2 — CID 136937959

IUPAC2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C34H35FN8O2/c1-42(2)11-13-45-27-17-24(20-36-21-27)22-5-6-30-29(18-22)32(41-40-30)34-38-31-28(7-8-37-33(31)39-34)23-15-25(35)19-26(16-23)44-14-12-43-9-3-4-10-43/h5-8,15-21H,3-4,9-14H2,1-2H3,(H,40,41)(H,37,38,39)
InChIKeyQPKLDYVPJATQMF-UHFFFAOYSA-N
MW606.71 g/mol
LogP5.78
Rot. Bonds11

About 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 136937959) has the molecular formula C34H35FN8O2 and a molecular weight of 606.71 g/mol. Its IUPAC name is 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
PubChem CID136937959
Molecular FormulaC34H35FN8O2
Molecular Weight606.71 g/mol
Exact Mass606.29
IUPAC Name2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C34H35FN8O2/c1-42(2)11-13-45-27-17-24(20-36-21-27)22-5-6-30-29(18-22)32(41-40-30)34-38-31-28(7-8-37-33(31)39-34)23-15-25(35)19-26(16-23)44-14-12-43-9-3-4-10-43/h5-8,15-21H,3-4,9-14H2,1-2H3,(H,40,41)(H,37,38,39)
InChIKeyQPKLDYVPJATQMF-UHFFFAOYSA-N
XLogP5.78
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (CID 136937959) is 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is CN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1.
What is the InChIKey of 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The InChIKey is QPKLDYVPJATQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O2/c1-42(2)11-13-45-27-17-24(20-36-21-27)22-5-6-30-29(18-22)32(41-40-30)34-38-31-28(7-8-37-33(31)39-34)23-15-25(35)19-26(16-23)44-14-12-43-9-3-4-10-43/h5-8,15-21H,3-4,9-14H2,1-2H3,(H,40,41)(H,37,38,39).
What are the key properties of 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine has a molecular weight of 606.71 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136937959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).