1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one

C28H26F2N4O4 — CID 155732401

About 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one

1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one (PubChem CID 155732401) has the molecular formula C28H26F2N4O4 and a molecular weight of 520.54 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one
• PubChem CID: 155732401
• Molecular Formula: C28H26F2N4O4
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one
• SMILES: CCOc1ccc2cc(-c3ccc4nn(CC(C)(C)O)cc4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
• InChI: InChI=1S/C28H26F2N4O4/c1-4-37-24-12-6-18-14-22(17-5-11-23-19(13-17)15-33(32-23)16-28(2,3)36)26(35)34(25(18)31-24)20-7-9-21(10-8-20)38-27(29)30/h5-15,27,36H,4,16H2,1-3H3
• InChIKey: QEXXWDMBQVNPJH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one?

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one (CID 155732401) is 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one.

What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one?

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one is CCOc1ccc2cc(-c3ccc4nn(CC(C)(C)O)cc4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one?

The InChIKey is QEXXWDMBQVNPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4/c1-4-37-24-12-6-18-14-22(17-5-11-23-19(13-17)15-33(32-23)16-28(2,3)36)26(35)34(25(18)31-24)20-7-9-21(10-8-20)38-27(29)30/h5-15,27,36H,4,16H2,1-3H3.

What are the key properties of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one?

1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one has a molecular weight of 520.54 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one is sourced from PubChem (CID 155732401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).