5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine

C32H31FN8O — CID 136937979

About 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine

5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 136937979) has the molecular formula C32H31FN8O and a molecular weight of 562.65 g/mol. Its IUPAC name is 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
• PubChem CID: 136937979
• Molecular Formula: C32H31FN8O
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.26
• IUPAC Name: 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
• SMILES: CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H31FN8O/c1-40(2)24-14-22(18-34-19-24)20-5-6-28-27(16-20)30(39-38-28)32-36-29-26(7-8-35-31(29)37-32)21-13-23(33)17-25(15-21)42-12-11-41-9-3-4-10-41/h5-8,13-19H,3-4,9-12H2,1-2H3,(H,38,39)(H,35,36,37)
• InChIKey: TYIFKYJKJXUSII-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?

The IUPAC name of 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine (CID 136937979) is 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine.

What is the SMILES notation for 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?

The canonical SMILES for 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine is CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1.

What is the InChIKey of 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?

The InChIKey is TYIFKYJKJXUSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O/c1-40(2)24-14-22(18-34-19-24)20-5-6-28-27(16-20)30(39-38-28)32-36-29-26(7-8-35-31(29)37-32)21-13-23(33)17-25(15-21)42-12-11-41-9-3-4-10-41/h5-8,13-19H,3-4,9-12H2,1-2H3,(H,38,39)(H,35,36,37).

What are the key properties of 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?

5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 562.65 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 136937979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).