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

C33H33FN8O — CID 139424348

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

2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 139424348) has the molecular formula C33H33FN8O and a molecular weight of 576.68 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 139424348
• Molecular Formula: C33H33FN8O
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.28
• IUPAC Name: 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)c1
• InChI: InChI=1S/C33H33FN8O/c1-41(2)12-13-43-25-16-22(15-24(34)17-25)26-6-5-7-28-30(26)38-33(37-28)32-31-29(39-40-32)9-8-27(36-31)23-14-21(18-35-19-23)20-42-10-3-4-11-42/h5-9,14-19H,3-4,10-13,20H2,1-2H3,(H,37,38)(H,39,40)
• InChIKey: PYDYIVRWXJYSRN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	5.91
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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 139424348) is 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine.

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

The canonical SMILES for 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)c1.

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

The InChIKey is PYDYIVRWXJYSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O/c1-41(2)12-13-43-25-16-22(15-24(34)17-25)26-6-5-7-28-30(26)38-33(37-28)32-31-29(39-40-32)9-8-27(36-31)23-14-21(18-35-19-23)20-42-10-3-4-11-42/h5-9,14-19H,3-4,10-13,20H2,1-2H3,(H,37,38)(H,39,40).

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

2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 576.68 g/mol, XLogP of 5.91, 9 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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 139424348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).