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

C29H26FN7O2 — CID 137489340

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

2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137489340) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 137489340
• Molecular Formula: C29H26FN7O2
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.21
• IUPAC Name: 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)ccnc5[nH]4)c3n2)c1
• InChI: InChI=1S/C29H26FN7O2/c1-37(2)8-9-39-20-11-17(10-19(30)13-20)22-6-7-32-29-23(22)14-26(34-29)28-27-25(35-36-28)5-4-24(33-27)18-12-21(38-3)16-31-15-18/h4-7,10-16H,8-9H2,1-3H3,(H,32,34)(H,35,36)
• InChIKey: JJWYHXYADISTDZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	5.32
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-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137489340) is 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)ccnc5[nH]4)c3n2)c1.

What is the InChIKey of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is JJWYHXYADISTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-37(2)8-9-39-20-11-17(10-19(30)13-20)22-6-7-32-29-23(22)14-26(34-29)28-27-25(35-36-28)5-4-24(33-27)18-12-21(38-3)16-31-15-18/h4-7,10-16H,8-9H2,1-3H3,(H,32,34)(H,35,36).

What are the key properties of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-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-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137489340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).