5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine

C29H26FN7O2S — CID 162053720

About 5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine

5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 162053720) has the molecular formula C29H26FN7O2S and a molecular weight of 555.64 g/mol. Its IUPAC name is 5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
• PubChem CID: 162053720
• Molecular Formula: C29H26FN7O2S
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.19
• IUPAC Name: 5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
• SMILES: CN(C)c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)ccnc5[nH]4)c3n2)c1
• InChI: InChI=1S/C29H26FN7O2S/c1-37(2)21-13-19(15-31-16-21)24-4-5-25-27(33-24)28(36-35-25)26-14-23-22(6-8-32-29(23)34-26)18-10-17(11-20(30)12-18)7-9-40(3,38)39/h4-6,8,10-16H,7,9H2,1-3H3,(H,32,34)(H,35,36)
• InChIKey: YYWUZNBWKMLNIS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine (CID 162053720) is 5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine.

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

The canonical SMILES for 5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine is CN(C)c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)ccnc5[nH]4)c3n2)c1.

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

The InChIKey is YYWUZNBWKMLNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2S/c1-37(2)21-13-19(15-31-16-21)24-4-5-25-27(33-24)28(36-35-25)26-14-23-22(6-8-32-29(23)34-26)18-10-17(11-20(30)12-18)7-9-40(3,38)39/h4-6,8,10-16H,7,9H2,1-3H3,(H,32,34)(H,35,36).

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

5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 555.64 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 162053720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).