N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

C35H29FN8O2 — CID 137135592

IUPACN-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C35H29FN8O2/c1-44(2)12-13-46-27-16-23(14-25(36)18-27)28-10-11-38-33-31(28)40-34(41-33)32-29-17-22(8-9-30(29)42-43-32)24-15-26(20-37-19-24)39-35(45)21-6-4-3-5-7-21/h3-11,14-20H,12-13H2,1-2H3,(H,39,45)(H,42,43)(H,38,40,41)
InChIKeyQUJHSGHJXXWJMI-UHFFFAOYSA-N
MW612.67 g/mol
LogP6.56
Rot. Bonds9

About N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 137135592) has the molecular formula C35H29FN8O2 and a molecular weight of 612.67 g/mol. Its IUPAC name is N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
PubChem CID137135592
Molecular FormulaC35H29FN8O2
Molecular Weight612.67 g/mol
Exact Mass612.24
IUPAC NameN-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C35H29FN8O2/c1-44(2)12-13-46-27-16-23(14-25(36)18-27)28-10-11-38-33-31(28)40-34(41-33)32-29-17-22(8-9-30(29)42-43-32)24-15-26(20-37-19-24)39-35(45)21-6-4-3-5-7-21/h3-11,14-20H,12-13H2,1-2H3,(H,39,45)(H,42,43)(H,38,40,41)
InChIKeyQUJHSGHJXXWJMI-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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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (CID 137135592) is N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is CN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1.
What is the InChIKey of N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The InChIKey is QUJHSGHJXXWJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN8O2/c1-44(2)12-13-46-27-16-23(14-25(36)18-27)28-10-11-38-33-31(28)40-34(41-33)32-29-17-22(8-9-30(29)42-43-32)24-15-26(20-37-19-24)39-35(45)21-6-4-3-5-7-21/h3-11,14-20H,12-13H2,1-2H3,(H,39,45)(H,42,43)(H,38,40,41).
What are the key properties of N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-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-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137135592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).