N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C34H29FN8O2S — CID 149079132

About N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 149079132) has the molecular formula C34H29FN8O2S and a molecular weight of 632.73 g/mol. Its IUPAC name is N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-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-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• PubChem CID: 149079132
• Molecular Formula: C34H29FN8O2S
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.21
• IUPAC Name: N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-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(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
• InChI: InChI=1S/C34H29FN8O2S/c1-46(44,45)8-7-22-9-24(12-27(35)11-22)29-19-38-20-30-31(29)41-34(40-30)32-28-13-26(18-39-33(28)43-42-32)25-10-23(16-37-17-25)15-36-14-21-5-3-2-4-6-21/h2-6,9-13,16-20,36H,7-8,14-15H2,1H3,(H,40,41)(H,39,42,43)
• InChIKey: QPUAJXHKPBALSI-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-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-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 149079132) is N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-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-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-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-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-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(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1.

What is the InChIKey of N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

The InChIKey is QPUAJXHKPBALSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN8O2S/c1-46(44,45)8-7-22-9-24(12-27(35)11-22)29-19-38-20-30-31(29)41-34(40-30)32-28-13-26(18-39-33(28)43-42-32)25-10-23(16-37-17-25)15-36-14-21-5-3-2-4-6-21/h2-6,9-13,16-20,36H,7-8,14-15H2,1H3,(H,40,41)(H,39,42,43).

What are the key properties of N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?

N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-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 632.73 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-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 149079132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).