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

C28H24FN7O2 — CID 137116684

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

3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol (PubChem CID 137116684) has the molecular formula C28H24FN7O2 and a molecular weight of 509.55 g/mol. Its IUPAC name is 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
• PubChem CID: 137116684
• Molecular Formula: C28H24FN7O2
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.20
• IUPAC Name: 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
• SMILES: CN(C)CCOc1cncc(-c2cc3c(-c4cc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C28H24FN7O2/c1-36(2)3-4-38-20-7-17(11-30-12-20)24-10-22-27(15-32-24)34-35-28(22)25-9-21-23(13-31-14-26(21)33-25)16-5-18(29)8-19(37)6-16/h5-15,33,37H,3-4H2,1-2H3,(H,34,35)
• InChIKey: OHEGMVZUAVTFNQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 115.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol (CID 137116684) is 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol.

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

The canonical SMILES for 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol is CN(C)CCOc1cncc(-c2cc3c(-c4cc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is OHEGMVZUAVTFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O2/c1-36(2)3-4-38-20-7-17(11-30-12-20)24-10-22-27(15-32-24)34-35-28(22)25-9-21-23(13-31-14-26(21)33-25)16-5-18(29)8-19(37)6-16/h5-15,33,37H,3-4H2,1-2H3,(H,34,35).

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

3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol has a molecular weight of 509.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137116684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).