(E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid

C27H19Cl2F2N3O2 — CID 123547752

About (E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 123547752) has the molecular formula C27H19Cl2F2N3O2 and a molecular weight of 526.37 g/mol. Its IUPAC name is (E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid
• PubChem CID: 123547752
• Molecular Formula: C27H19Cl2F2N3O2
• Molecular Weight: 526.37 g/mol
• Exact Mass: 525.08
• IUPAC Name: (E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(C(=C(c2ncc(Cl)cc2Cl)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1F
• InChI: InChI=1S/C27H19Cl2F2N3O2/c28-18-12-20(29)26(32-13-18)25(15-2-1-3-15)24(16-6-8-22-19(10-16)27(31)34-33-22)17-5-4-14(21(30)11-17)7-9-23(35)36/h4-13,15H,1-3H2,(H,33,34)(H,35,36)/b9-7+,25-24?
• InChIKey: AHJYGQCOEKTPDQ-SYMDISNASA-N
• XLogP: 7.40
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.37
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid (CID 123547752) is (E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=C(c2ncc(Cl)cc2Cl)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1F.

What is the InChIKey of (E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid?

The InChIKey is AHJYGQCOEKTPDQ-SYMDISNASA-N. The full InChI is InChI=1S/C27H19Cl2F2N3O2/c28-18-12-20(29)26(32-13-18)25(15-2-1-3-15)24(16-6-8-22-19(10-16)27(31)34-33-22)17-5-4-14(21(30)11-17)7-9-23(35)36/h4-13,15H,1-3H2,(H,33,34)(H,35,36)/b9-7+,25-24?.

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

(E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 526.37 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 123547752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).