(E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid

C30H28FN3O3 — CID 71745166

About (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71745166) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 71745166
• Molecular Formula: C30H28FN3O3
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.21
• IUPAC Name: (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
• SMILES: CCOc1cc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)cn1
• InChI: InChI=1S/C30H28FN3O3/c1-3-37-26-15-18(2)24(17-32-26)29(20-5-4-6-20)28(21-10-7-19(8-11-21)9-14-27(35)36)22-12-13-25-23(16-22)30(31)34-33-25/h7-17,20H,3-6H2,1-2H3,(H,33,34)(H,35,36)/b14-9+,29-28+
• InChIKey: DAZBUMOWBKWVJL-VIQSHCPDSA-N
• XLogP: 6.66
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 71745166) is (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is CCOc1cc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)cn1.

What is the InChIKey of (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?

The InChIKey is DAZBUMOWBKWVJL-VIQSHCPDSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-3-37-26-15-18(2)24(17-32-26)29(20-5-4-6-20)28(21-10-7-19(8-11-21)9-14-27(35)36)22-12-13-25-23(16-22)30(31)34-33-25/h7-17,20H,3-6H2,1-2H3,(H,33,34)(H,35,36)/b14-9+,29-28+.

What are the key properties of (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 497.57 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71745166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).