2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C36H33FN8O — CID 136938178

IUPAC2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C36H33FN8O/c1-45(2)12-13-46-29-16-26(15-28(37)18-29)30-10-11-40-35-33(30)41-36(42-35)34-31-17-25(8-9-32(31)43-44-34)27-14-24(21-39-22-27)20-38-19-23-6-4-3-5-7-23/h3-11,14-18,21-22,38H,12-13,19-20H2,1-2H3,(H,43,44)(H,40,41,42)
InChIKeyGDJMSMAOVKEUPW-UHFFFAOYSA-N
MW612.71 g/mol
LogP6.60
Rot. Bonds11

About 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 136938178) 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]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID136938178
Molecular FormulaC36H33FN8O
Molecular Weight612.71 g/mol
Exact Mass612.28
IUPAC Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C36H33FN8O/c1-45(2)12-13-46-29-16-26(15-28(37)18-29)30-10-11-40-35-33(30)41-36(42-35)34-31-17-25(8-9-32(31)43-44-34)27-14-24(21-39-22-27)20-38-19-23-6-4-3-5-7-23/h3-11,14-18,21-22,38H,12-13,19-20H2,1-2H3,(H,43,44)(H,40,41,42)
InChIKeyGDJMSMAOVKEUPW-UHFFFAOYSA-N
XLogP6.60
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

3-(2-(2-methoxybenzyl)-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218687
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
6-(1H-indazol-6-yl)-N-(3-methoxy-4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473640
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole
CID 137133138
(E)-7-(3-Methoxyphenyl)-4-(2-(pyridin-4-ylmethylene)hydrazinyl)-5H-pyrrolo[3,2-d]pyrimidine
CID 9604912
(S)-1-(1H-indol-3-yl)-3-(5-(3-morpholino-1H-indazol-5-yl)pyridin-3-yloxy)propan-2-amine
CID 10238690
1-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(2,3-dimethyl-3H-imidazol-4-yl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 12020642
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(4-fluoro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879517
3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57407325
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenylmethoxyphenyl)-9H-pyrido[2,3-b]indole
CID 72194541
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-9H-pyrido[2,3-b]indole
CID 72194677
N-(2-ethoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-8-(1-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 89995980

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 136938178) is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-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]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)[nH]c23)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is GDJMSMAOVKEUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN8O/c1-45(2)12-13-46-29-16-26(15-28(37)18-29)30-10-11-40-35-33(30)41-36(42-35)34-31-17-25(8-9-32(31)43-44-34)27-14-24(21-39-22-27)20-38-19-23-6-4-3-5-7-23/h3-11,14-18,21-22,38H,12-13,19-20H2,1-2H3,(H,43,44)(H,40,41,42).
What are the key properties of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 612.71 g/mol, XLogP of 6.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136938178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).