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

C29H20F4N4O2 — CID 123230853

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

(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-isocyano-5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 123230853) has the molecular formula C29H20F4N4O2 and a molecular weight of 532.50 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-isocyano-5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-isocyano-5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 123230853
• Molecular Formula: C29H20F4N4O2
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.15
• IUPAC Name: (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-isocyano-5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]prop-2-enoic acid
• SMILES: [C-]#[N+]c1cc(C(F)(F)F)cnc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)C1CCC1
• InChI: InChI=1S/C29H20F4N4O2/c1-34-23-14-20(29(31,32)33)15-35-27(23)26(17-3-2-4-17)25(18-8-5-16(6-9-18)7-12-24(38)39)19-10-11-22-21(13-19)28(30)37-36-22/h5-15,17H,2-4H2,(H,36,37)(H,38,39)/b12-7+,26-25+
• InChIKey: LBBAUWCNOXAIRB-URAYKRMZSA-N
• XLogP: 7.52
• TPSA: 83.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-isocyano-5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]prop-2-enoic acid (CID 123230853) is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-isocyano-5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-isocyano-5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]prop-2-enoic acid is [C-]#[N+]c1cc(C(F)(F)F)cnc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)C1CCC1.

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

The InChIKey is LBBAUWCNOXAIRB-URAYKRMZSA-N. The full InChI is InChI=1S/C29H20F4N4O2/c1-34-23-14-20(29(31,32)33)15-35-27(23)26(17-3-2-4-17)25(18-8-5-16(6-9-18)7-12-24(38)39)19-10-11-22-21(13-19)28(30)37-36-22/h5-15,17H,2-4H2,(H,36,37)(H,38,39)/b12-7+,26-25+.

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

(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-isocyano-5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 532.50 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-isocyano-5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123230853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).