1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine

C33H33FN8O — CID 139424310

About 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine

1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 139424310) has the molecular formula C33H33FN8O and a molecular weight of 576.68 g/mol. Its IUPAC name is 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
• PubChem CID: 139424310
• Molecular Formula: C33H33FN8O
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.28
• IUPAC Name: 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
• SMILES: CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C33H33FN8O/c1-41(2)20-21-14-23(19-35-18-21)27-8-9-29-31(36-27)32(40-39-29)33-37-28-7-5-6-26(30(28)38-33)22-15-24(34)17-25(16-22)43-13-12-42-10-3-4-11-42/h5-9,14-19H,3-4,10-13,20H2,1-2H3,(H,37,38)(H,39,40)
• InChIKey: ZHIVLZJNULEZTN-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 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 139424310) is 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

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

The canonical SMILES for 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3n2)c1.

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

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

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

1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine 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 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 139424310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).