2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

C29H26FN7O2 — CID 137038900

IUPAC2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCCN(C)C)c6)cc45)cc23)c1
InChIInChI=1S/C29H26FN7O2/c1-37(2)6-7-39-22-10-18(14-31-16-22)19-11-25-27(35-36-29(25)33-15-19)26-13-24-23(4-5-32-28(24)34-26)17-8-20(30)12-21(9-17)38-3/h4-5,8-16H,6-7H2,1-3H3,(H,32,34)(H,33,35,36)
InChIKeyCHQAZBYAJBFDDQ-UHFFFAOYSA-N
MW523.57 g/mol
LogP5.32
Rot. Bonds8

About 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 137038900) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
PubChem CID137038900
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCCN(C)C)c6)cc45)cc23)c1
InChIInChI=1S/C29H26FN7O2/c1-37(2)6-7-39-22-10-18(14-31-16-22)19-11-25-27(35-36-29(25)33-15-19)26-13-24-23(4-5-32-28(24)34-26)17-8-20(30)12-21(9-17)38-3/h4-5,8-16H,6-7H2,1-3H3,(H,32,34)(H,33,35,36)
InChIKeyCHQAZBYAJBFDDQ-UHFFFAOYSA-N
XLogP5.32
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (CID 137038900) is 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is COc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCCN(C)C)c6)cc45)cc23)c1.
What is the InChIKey of 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The InChIKey is CHQAZBYAJBFDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-37(2)6-7-39-22-10-18(14-31-16-22)19-11-25-27(35-36-29(25)33-15-19)26-13-24-23(4-5-32-28(24)34-26)17-8-20(30)12-21(9-17)38-3/h4-5,8-16H,6-7H2,1-3H3,(H,32,34)(H,33,35,36).
What are the key properties of 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine has a molecular weight of 523.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137038900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).