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

C26H22FN7OS — CID 138604350

About 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 138604350) has the molecular formula C26H22FN7OS and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-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 Name: 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
• PubChem CID: 138604350
• Molecular Formula: C26H22FN7OS
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.16
• IUPAC Name: 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C26H22FN7OS/c1-34(2)7-8-35-17-9-15(12-28-14-17)16-10-20-24(32-33-26(20)30-13-16)21-11-19-18(5-6-29-25(19)31-21)22-3-4-23(27)36-22/h3-6,9-14H,7-8H2,1-2H3,(H,29,31)(H,30,32,33)
• InChIKey: NGJDXZMHNNNGBR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (CID 138604350) is 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is CN(C)CCOc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1.

What is the InChIKey of 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-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 NGJDXZMHNNNGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7OS/c1-34(2)7-8-35-17-9-15(12-28-14-17)16-10-20-24(32-33-26(20)30-13-16)21-11-19-18(5-6-29-25(19)31-21)22-3-4-23(27)36-22/h3-6,9-14H,7-8H2,1-2H3,(H,29,31)(H,30,32,33).

What are the key properties of 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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 499.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-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 138604350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).