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

C36H30FN7O2 — CID 137040779

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C36H30FN7O2/c1-44(2)11-12-46-28-15-23(13-26(37)17-28)29-9-6-10-32-30(29)18-33(41-32)34-31-16-25(20-39-35(31)43-42-34)24-14-27(21-38-19-24)40-36(45)22-7-4-3-5-8-22/h3-10,13-21,41H,11-12H2,1-2H3,(H,40,45)(H,39,42,43)
InChIKeyWDIIINUEEQTOQH-UHFFFAOYSA-N
MW611.68 g/mol
LogP7.17
Rot. Bonds9

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

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 137040779) has the molecular formula C36H30FN7O2 and a molecular weight of 611.68 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID137040779
Molecular FormulaC36H30FN7O2
Molecular Weight611.68 g/mol
Exact Mass611.24
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C36H30FN7O2/c1-44(2)11-12-46-28-15-23(13-26(37)17-28)29-9-6-10-32-30(29)18-33(41-32)34-31-16-25(20-39-35(31)43-42-34)24-14-27(21-38-19-24)40-36(45)22-7-4-3-5-8-22/h3-10,13-21,41H,11-12H2,1-2H3,(H,40,45)(H,39,42,43)
InChIKeyWDIIINUEEQTOQH-UHFFFAOYSA-N
XLogP7.17
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 137040779) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is WDIIINUEEQTOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN7O2/c1-44(2)11-12-46-28-15-23(13-26(37)17-28)29-9-6-10-32-30(29)18-33(41-32)34-31-16-25(20-39-35(31)43-42-34)24-14-27(21-38-19-24)40-36(45)22-7-4-3-5-8-22/h3-10,13-21,41H,11-12H2,1-2H3,(H,40,45)(H,39,42,43).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 611.68 g/mol, XLogP of 7.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137040779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).