3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine

C28H23FN6O2S — CID 152833329

About 3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine

3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 152833329) has the molecular formula C28H23FN6O2S and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 152833329
• Molecular Formula: C28H23FN6O2S
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.16
• IUPAC Name: 3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: Cc1ccncc1-c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CCS(C)(=O)=O)c5)ccnc4[nH]3)c2n1
• InChI: InChI=1S/C28H23FN6O2S/c1-16-5-8-30-15-22(16)23-3-4-24-26(32-23)27(35-34-24)25-14-21-20(6-9-31-28(21)33-25)18-11-17(12-19(29)13-18)7-10-38(2,36)37/h3-6,8-9,11-15H,7,10H2,1-2H3,(H,31,33)(H,34,35)
• InChIKey: SWQRTFKOZUQZFW-UHFFFAOYSA-N
• XLogP: 5.26
• 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	526.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine (CID 152833329) is 3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine.

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

The canonical SMILES for 3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine is Cc1ccncc1-c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CCS(C)(=O)=O)c5)ccnc4[nH]3)c2n1.

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

The InChIKey is SWQRTFKOZUQZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O2S/c1-16-5-8-30-15-22(16)23-3-4-24-26(32-23)27(35-34-24)25-14-21-20(6-9-31-28(21)33-25)18-11-17(12-19(29)13-18)7-10-38(2,36)37/h3-6,8-9,11-15H,7,10H2,1-2H3,(H,31,33)(H,34,35).

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

3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 526.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 152833329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).