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

C30H28FN7O2S — CID 159791929

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

N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 159791929) has the molecular formula C30H28FN7O2S and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• PubChem CID: 159791929
• Molecular Formula: C30H28FN7O2S
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.20
• IUPAC Name: N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• SMILES: CCNCc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H28FN7O2S/c1-3-32-12-19-7-21(14-33-13-19)22-10-25-29(37-38-30(25)35-15-22)27-11-24-26(16-34-17-28(24)36-27)20-6-18(8-23(31)9-20)4-5-41(2,39)40/h6-11,13-17,32,36H,3-5,12H2,1-2H3,(H,35,37,38)
• InChIKey: NIRAOPHYBRXAOH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 159791929) is N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

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

The canonical SMILES for N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.

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

The InChIKey is NIRAOPHYBRXAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O2S/c1-3-32-12-19-7-21(14-33-13-19)22-10-25-29(37-38-30(25)35-15-22)27-11-24-26(16-34-17-28(24)36-27)20-6-18(8-23(31)9-20)4-5-41(2,39)40/h6-11,13-17,32,36H,3-5,12H2,1-2H3,(H,35,37,38).

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

N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 569.67 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 159791929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).