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

C28H20ClF4N3O2 — CID 123710559

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

(E)-3-[4-[2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 123710559) has the molecular formula C28H20ClF4N3O2 and a molecular weight of 541.93 g/mol. Its IUPAC name is (E)-3-[4-[2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 123710559
• Molecular Formula: C28H20ClF4N3O2
• Molecular Weight: 541.93 g/mol
• Exact Mass: 541.12
• IUPAC Name: (E)-3-[4-[2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(C(=C(c2ncc(Cl)cc2C(F)(F)F)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
• InChI: InChI=1S/C28H20ClF4N3O2/c29-19-13-21(28(31,32)33)26(34-14-19)25(16-2-1-3-16)24(17-7-4-15(5-8-17)6-11-23(37)38)18-9-10-22-20(12-18)27(30)36-35-22/h4-14,16H,1-3H2,(H,35,36)(H,37,38)/b11-6+,25-24?
• InChIKey: GQGPAETVUQMRRK-DPZMBZNLSA-N
• XLogP: 7.63
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.93
LogP ≤ 5	7.63
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-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 123710559) is (E)-3-[4-[2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=C(c2ncc(Cl)cc2C(F)(F)F)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1.

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

The InChIKey is GQGPAETVUQMRRK-DPZMBZNLSA-N. The full InChI is InChI=1S/C28H20ClF4N3O2/c29-19-13-21(28(31,32)33)26(34-14-19)25(16-2-1-3-16)24(17-7-4-15(5-8-17)6-11-23(37)38)18-9-10-22-20(12-18)27(30)36-35-22/h4-14,16H,1-3H2,(H,35,36)(H,37,38)/b11-6+,25-24?.

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

(E)-3-[4-[2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 541.93 g/mol, XLogP of 7.63, 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-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123710559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).