1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol

C36H33FN8O2 — CID 137281337

About 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol

1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol (PubChem CID 137281337) has the molecular formula C36H33FN8O2 and a molecular weight of 628.71 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 137281337
• Molecular Formula: C36H33FN8O2
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.27
• IUPAC Name: 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
• SMILES: CN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)Cc7ccccc7)c6)cc45)cc23)c1
• InChI: InChI=1S/C36H33FN8O2/c1-45(2)8-9-47-27-13-23(11-25(37)14-27)30-19-39-20-33-28(30)15-32(42-33)36-29-16-31(40-21-34(29)43-44-36)24-12-26(18-38-17-24)41-35(46)10-22-6-4-3-5-7-22/h3-7,11-21,35,41-42,46H,8-10H2,1-2H3,(H,43,44)
• InChIKey: JKZOVLJQJMTJRK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 127.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

The IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol (CID 137281337) is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol.

What is the SMILES notation for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

The canonical SMILES for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol is CN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)Cc7ccccc7)c6)cc45)cc23)c1.

What is the InChIKey of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

The InChIKey is JKZOVLJQJMTJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN8O2/c1-45(2)8-9-47-27-13-23(11-25(37)14-27)30-19-39-20-33-28(30)15-32(42-33)36-29-16-31(40-21-34(29)43-44-36)24-12-26(18-38-17-24)41-35(46)10-22-6-4-3-5-7-22/h3-7,11-21,35,41-42,46H,8-10H2,1-2H3,(H,43,44).

What are the key properties of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol has a molecular weight of 628.71 g/mol, XLogP of 6.28, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 137281337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).