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

C27H23FN8O — CID 137112127

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

2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137112127) has the molecular formula C27H23FN8O and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 137112127
• Molecular Formula: C27H23FN8O
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.20
• IUPAC Name: 2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)nc45)cc23)c1
• InChI: InChI=1S/C27H23FN8O/c1-36(2)5-6-37-19-8-16(7-18(28)9-19)21-13-29-14-25-20(21)10-24(32-25)27-26-23(34-35-27)4-3-22(33-26)17-11-30-15-31-12-17/h3-4,7-15,32H,5-6H2,1-2H3,(H,34,35)
• InChIKey: ACZRCQIOVFQTJK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	4.70
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-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137112127) is 2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

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

The canonical SMILES for 2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)nc45)cc23)c1.

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

The InChIKey is ACZRCQIOVFQTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O/c1-36(2)5-6-37-19-8-16(7-18(28)9-19)21-13-29-14-25-20(21)10-24(32-25)27-26-23(34-35-27)4-3-22(33-26)17-11-30-15-31-12-17/h3-4,7-15,32H,5-6H2,1-2H3,(H,34,35).

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

2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 494.53 g/mol, XLogP of 4.70, 7 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-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137112127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).