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

C36H33FN8O — CID 118948727

IUPAC2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-n2c(-c3n[nH]c4ccc(-c5cncc(CNCc6ccccc6)c5)cc34)nc3cccnc32)c1
InChIInChI=1S/C36H33FN8O/c1-44(2)13-14-46-30-18-28(37)17-29(19-30)45-35-33(9-6-12-40-35)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/h3-12,15-19,22-23,38H,13-14,20-21H2,1-2H3,(H,42,43)
InChIKeyDZVQYNNQBRBDPE-UHFFFAOYSA-N
MW612.71 g/mol
LogP6.40
Rot. Bonds11

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

2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 118948727) has the molecular formula C36H33FN8O and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID118948727
Molecular FormulaC36H33FN8O
Molecular Weight612.71 g/mol
Exact Mass612.28
IUPAC Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-n2c(-c3n[nH]c4ccc(-c5cncc(CNCc6ccccc6)c5)cc34)nc3cccnc32)c1
InChIInChI=1S/C36H33FN8O/c1-44(2)13-14-46-30-18-28(37)17-29(19-30)45-35-33(9-6-12-40-35)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/h3-12,15-19,22-23,38H,13-14,20-21H2,1-2H3,(H,42,43)
InChIKeyDZVQYNNQBRBDPE-UHFFFAOYSA-N
XLogP6.40
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-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]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 118948727) is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-n2c(-c3n[nH]c4ccc(-c5cncc(CNCc6ccccc6)c5)cc34)nc3cccnc32)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is DZVQYNNQBRBDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN8O/c1-44(2)13-14-46-30-18-28(37)17-29(19-30)45-35-33(9-6-12-40-35)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/h3-12,15-19,22-23,38H,13-14,20-21H2,1-2H3,(H,42,43).
What are the key properties of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 612.71 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 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]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 118948727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).