2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine

C28H24FN7O — CID 136943202

IUPAC2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cccnc6)cc45)nc23)c1
InChIInChI=1S/C28H24FN7O/c1-36(2)9-10-37-20-12-18(11-19(29)13-20)21-6-3-7-23-26(21)33-28(32-23)27-22-14-24(17-5-4-8-30-15-17)31-16-25(22)34-35-27/h3-8,11-16H,9-10H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyOLPBRSOOYZAUFE-UHFFFAOYSA-N
MW493.55 g/mol
LogP5.31
Rot. Bonds7

About 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 136943202) has the molecular formula C28H24FN7O and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID136943202
Molecular FormulaC28H24FN7O
Molecular Weight493.55 g/mol
Exact Mass493.20
IUPAC Name2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cccnc6)cc45)nc23)c1
InChIInChI=1S/C28H24FN7O/c1-36(2)9-10-37-20-12-18(11-19(29)13-20)21-6-3-7-23-26(21)33-28(32-23)27-22-14-24(17-5-4-8-30-15-17)31-16-25(22)34-35-27/h3-8,11-16H,9-10H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyOLPBRSOOYZAUFE-UHFFFAOYSA-N
XLogP5.31
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

MLi-2
CID 78319901
3-[2-(Morpholin-4-Yl)pyridin-4-Yl]-5-[(Propan-2-Yl)oxy]-1h-Indazole
CID 90400979
AZ-Tak1
CID 71543324
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
2-(4-(2-(1H-imidazol-1-yl)ethoxy)phenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 10294883
1-Methyl-2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxymethyl]-1H-benzoimidazole
CID 23648644
4-(7-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44129168
6-(1H-indazol-6-yl)-N-(3-methoxy-4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473640
5-Isopropoxy-3-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole
CID 90400782
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
N-((5-(3-(5-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
CID 135497841

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 136943202) is 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cccnc6)cc45)nc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is OLPBRSOOYZAUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O/c1-36(2)9-10-37-20-12-18(11-19(29)13-20)21-6-3-7-23-26(21)33-28(32-23)27-22-14-24(17-5-4-8-30-15-17)31-16-25(22)34-35-27/h3-8,11-16H,9-10H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 493.55 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136943202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).