N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C34H28F2N8O2S — CID 148990535

About N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 148990535) has the molecular formula C34H28F2N8O2S and a molecular weight of 650.72 g/mol. Its IUPAC name is N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• PubChem CID: 148990535
• Molecular Formula: C34H28F2N8O2S
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.20
• IUPAC Name: N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• SMILES: CS(=O)(=O)CCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)c(F)c45)nc23)c1
• InChI: InChI=1S/C34H28F2N8O2S/c1-47(45,46)10-8-21-11-23(14-25(35)13-21)30-31-27(7-9-39-30)41-34(42-31)32-28-29(36)26(19-40-33(28)44-43-32)24-12-22(17-38-18-24)16-37-15-20-5-3-2-4-6-20/h2-7,9,11-14,17-19,37H,8,10,15-16H2,1H3,(H,41,42)(H,40,43,44)
• InChIKey: PXPSSSQJRBHKKQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The IUPAC name of N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 148990535) is N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

What is the SMILES notation for N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The canonical SMILES for N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is CS(=O)(=O)CCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)c(F)c45)nc23)c1.

What is the InChIKey of N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The InChIKey is PXPSSSQJRBHKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N8O2S/c1-47(45,46)10-8-21-11-23(14-25(35)13-21)30-31-27(7-9-39-30)41-34(42-31)32-28-29(36)26(19-40-33(28)44-43-32)24-12-22(17-38-18-24)16-37-15-20-5-3-2-4-6-20/h2-7,9,11-14,17-19,37H,8,10,15-16H2,1H3,(H,41,42)(H,40,43,44).

What are the key properties of N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 650.72 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 148990535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).