2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C36H35FN8O — CID 118948726

IUPAC2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(N2c3cccnc3NC2c2[nH]nc3ccc(-c4cncc(CNCc5ccccc5)c4)cc23)c1
InChIInChI=1S/C36H35FN8O/c1-44(2)13-14-46-30-18-28(37)17-29(19-30)45-33-9-6-12-40-35(33)41-36(45)34-31-16-26(10-11-32(31)42-43-34)27-15-25(22-39-23-27)21-38-20-24-7-4-3-5-8-24/h3-12,15-19,22-23,36,38H,13-14,20-21H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyDQHPCLOXQPDODD-UHFFFAOYSA-N
MW614.73 g/mol
LogP6.65
Rot. Bonds11

About 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 118948726) has the molecular formula C36H35FN8O and a molecular weight of 614.73 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID118948726
Molecular FormulaC36H35FN8O
Molecular Weight614.73 g/mol
Exact Mass614.29
IUPAC Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(N2c3cccnc3NC2c2[nH]nc3ccc(-c4cncc(CNCc5ccccc5)c4)cc23)c1
InChIInChI=1S/C36H35FN8O/c1-44(2)13-14-46-30-18-28(37)17-29(19-30)45-33-9-6-12-40-35(33)41-36(45)34-31-16-26(10-11-32(31)42-43-34)27-15-25(22-39-23-27)21-38-20-24-7-4-3-5-8-24/h3-12,15-19,22-23,36,38H,13-14,20-21H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyDQHPCLOXQPDODD-UHFFFAOYSA-N
XLogP6.65
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 118948726) is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(N2c3cccnc3NC2c2[nH]nc3ccc(-c4cncc(CNCc5ccccc5)c4)cc23)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is DQHPCLOXQPDODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN8O/c1-44(2)13-14-46-30-18-28(37)17-29(19-30)45-33-9-6-12-40-35(33)41-36(45)34-31-16-26(10-11-32(31)42-43-34)27-15-25(22-39-23-27)21-38-20-24-7-4-3-5-8-24/h3-12,15-19,22-23,36,38H,13-14,20-21H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 614.73 g/mol, XLogP of 6.65, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-indazol-3-yl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 118948726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).