N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

C35H29FN8O2 — CID 136943213

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C35H29FN8O2/c1-44(2)11-12-46-26-15-22(13-24(36)16-26)27-9-6-10-29-32(27)41-34(40-29)33-28-17-30(38-20-31(28)42-43-33)23-14-25(19-37-18-23)39-35(45)21-7-4-3-5-8-21/h3-10,13-20H,11-12H2,1-2H3,(H,39,45)(H,40,41)(H,42,43)
InChIKeyMTLJJSZUHCNBIU-UHFFFAOYSA-N
MW612.67 g/mol
LogP6.56
Rot. Bonds9

About N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136943213) has the molecular formula C35H29FN8O2 and a molecular weight of 612.67 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID136943213
Molecular FormulaC35H29FN8O2
Molecular Weight612.67 g/mol
Exact Mass612.24
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C35H29FN8O2/c1-44(2)11-12-46-26-15-22(13-24(36)16-26)27-9-6-10-29-32(27)41-34(40-29)33-28-17-30(38-20-31(28)42-43-33)23-14-25(19-37-18-23)39-35(45)21-7-4-3-5-8-21/h3-10,13-20H,11-12H2,1-2H3,(H,39,45)(H,40,41)(H,42,43)
InChIKeyMTLJJSZUHCNBIU-UHFFFAOYSA-N
XLogP6.56
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 25190977
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46225574
3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carboxamide
CID 46226156
N-[2-methyl-5-(7H-purin-6-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 67378301
N-tert-butyl-2-(5-(difluoromethoxy)-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279608
N-tert-butyl-2-(5-(difluoromethoxy)-1-(3-morpholinopropyl)-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280152
[4-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3H-benzimidazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 136325930
3-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-5-(pyridin-2-ylmethoxy)-1H-indazole
CID 137133154
N-[3-[[3-[(E)-2-(1H-imidazol-5-yl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]benzamide
CID 135779193
N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137142996
US10889571, Example 175
CID 146507834
US10889571, Example 164
CID 146507851

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 136943213) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is MTLJJSZUHCNBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN8O2/c1-44(2)11-12-46-26-15-22(13-24(36)16-26)27-9-6-10-29-32(27)41-34(40-29)33-28-17-30(38-20-31(28)42-43-33)23-14-25(19-37-18-23)39-35(45)21-7-4-3-5-8-21/h3-10,13-20H,11-12H2,1-2H3,(H,39,45)(H,40,41)(H,42,43).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 612.67 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136943213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).