2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

C36H38FN7O2 — CID 137033940

About 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137033940) has the molecular formula C36H38FN7O2 and a molecular weight of 619.75 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 137033940
• Molecular Formula: C36H38FN7O2
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.31
• IUPAC Name: 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: Cc1cc(OCCN2CCCC2)cc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C36H38FN7O2/c1-23-14-24(17-27(15-23)46-13-11-44-8-4-5-9-44)32-20-30-34(22-39-32)41-42-36(30)33-21-29-31(40-33)6-7-38-35(29)25-16-26(37)19-28(18-25)45-12-10-43(2)3/h6-7,14-22,40H,4-5,8-13H2,1-3H3,(H,41,42)
• InChIKey: QBYYBSRLJCJVOH-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 95.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137033940) is 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is Cc1cc(OCCN2CCCC2)cc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is QBYYBSRLJCJVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O2/c1-23-14-24(17-27(15-23)46-13-11-44-8-4-5-9-44)32-20-30-34(22-39-32)41-42-36(30)33-21-29-31(40-33)6-7-38-35(29)25-16-26(37)19-28(18-25)45-12-10-43(2)3/h6-7,14-22,40H,4-5,8-13H2,1-3H3,(H,41,42).

What are the key properties of 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 619.75 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137033940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).