2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C33H31F3N8O — CID 136937923

About 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 136937923) has the molecular formula C33H31F3N8O and a molecular weight of 612.66 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
• PubChem CID: 136937923
• Molecular Formula: C33H31F3N8O
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.26
• IUPAC Name: 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)[nH]c23)c1
• InChI: InChI=1S/C33H31F3N8O/c1-43(2)9-10-45-25-13-22(12-24(34)15-25)26-5-7-38-31-29(26)39-32(40-31)30-27-14-21(3-4-28(27)41-42-30)23-11-20(16-37-17-23)18-44-8-6-33(35,36)19-44/h3-5,7,11-17H,6,8-10,18-19H2,1-2H3,(H,41,42)(H,38,39,40)
• InChIKey: SJUZSGNKGNQOGL-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 136937923) is 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)[nH]c23)c1.

What is the InChIKey of 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The InChIKey is SJUZSGNKGNQOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O/c1-43(2)9-10-45-25-13-22(12-24(34)15-25)26-5-7-38-31-29(26)39-32(40-31)30-27-14-21(3-4-28(27)41-42-30)23-11-20(16-37-17-23)18-44-8-6-33(35,36)19-44/h3-5,7,11-17H,6,8-10,18-19H2,1-2H3,(H,41,42)(H,38,39,40).

What are the key properties of 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 612.66 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136937923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).