2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C37H34FN7O — CID 137113336

IUPAC2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C37H34FN7O/c1-45(2)11-12-46-29-15-26(14-28(38)16-29)30-9-6-10-33-31(30)17-35(42-33)37-32-18-34(41-23-36(32)43-44-37)27-13-25(21-40-22-27)20-39-19-24-7-4-3-5-8-24/h3-10,13-18,21-23,39,42H,11-12,19-20H2,1-2H3,(H,43,44)
InChIKeyGDZFBACFRBSDMB-UHFFFAOYSA-N
MW611.73 g/mol
LogP7.20
Rot. Bonds11

About 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137113336) has the molecular formula C37H34FN7O and a molecular weight of 611.73 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID137113336
Molecular FormulaC37H34FN7O
Molecular Weight611.73 g/mol
Exact Mass611.28
IUPAC Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C37H34FN7O/c1-45(2)11-12-46-29-15-26(14-28(38)16-29)30-9-6-10-33-31(30)17-35(42-33)37-32-18-34(41-23-36(32)43-44-37)27-13-25(21-40-22-27)20-39-19-24-7-4-3-5-8-24/h3-10,13-18,21-23,39,42H,11-12,19-20H2,1-2H3,(H,43,44)
InChIKeyGDZFBACFRBSDMB-UHFFFAOYSA-N
XLogP7.20
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

A-443654
CID 10172943
3-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propoxy]-5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 11327794
3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
5-{5-[(2S)-2-amino-3-(5-fluoro-2-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731499
5-{5-[(2S)-2-amino-3-(4-fluoro-2-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731662
3-[(2S)-2-amino-3-phenylpropoxy]-5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 23647437
5-(1-methylpyrazol-4-yl)-3-[6-[(3R)-piperidin-3-yl]oxy-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 71253513
5-{5-[(2S)-2-amino-3-[3-(piperidin-4-ylmethoxy)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731663
5-{5-[(2S)-2-amino-3-{3-[(1-methylpiperidin-4-yl)methoxy]phenyl}propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731664
4-(2-{3-[(2S)-2-amino-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propyl]phenoxy}ethyl)morpholine
CID 16731671
3-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propoxy]-5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 16731838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137113336) is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is GDZFBACFRBSDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN7O/c1-45(2)11-12-46-29-15-26(14-28(38)16-29)30-9-6-10-33-31(30)17-35(42-33)37-32-18-34(41-23-36(32)43-44-37)27-13-25(21-40-22-27)20-39-19-24-7-4-3-5-8-24/h3-10,13-18,21-23,39,42H,11-12,19-20H2,1-2H3,(H,43,44).
What are the key properties of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 611.73 g/mol, XLogP of 7.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137113336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).