4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine

C27H20F2N6O2S — CID 149412391

About 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine

4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine (PubChem CID 149412391) has the molecular formula C27H20F2N6O2S and a molecular weight of 530.56 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine
• PubChem CID: 149412391
• Molecular Formula: C27H20F2N6O2S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.13
• IUPAC Name: 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine
• SMILES: CS(=O)(=O)CCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)c(F)c45)nc23)c1
• InChI: InChI=1S/C27H20F2N6O2S/c1-38(36,37)10-7-15-11-17(13-18(28)12-15)24-25-21(6-9-31-24)32-27(33-25)26-22-20(34-35-26)5-4-19(23(22)29)16-3-2-8-30-14-16/h2-6,8-9,11-14H,7,10H2,1H3,(H,32,33)(H,34,35)
• InChIKey: YRMXSQFJRNBRIT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine?

The IUPAC name of 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine (CID 149412391) is 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine.

What is the SMILES notation for 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine?

The canonical SMILES for 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine is CS(=O)(=O)CCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)c(F)c45)nc23)c1.

What is the InChIKey of 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine?

The InChIKey is YRMXSQFJRNBRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O2S/c1-38(36,37)10-7-15-11-17(13-18(28)12-15)24-25-21(6-9-31-24)32-27(33-25)26-22-20(34-35-26)5-4-19(23(22)29)16-3-2-8-30-14-16/h2-6,8-9,11-14H,7,10H2,1H3,(H,32,33)(H,34,35).

What are the key properties of 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine?

4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine has a molecular weight of 530.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-2-(4-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 149412391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).