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

C28H25FN4O3 — CID 118014918

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

(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 118014918) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 118014918
• Molecular Formula: C28H25FN4O3
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.19
• IUPAC Name: (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid
• SMILES: COc1ncc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)n1
• InChI: InChI=1S/C28H25FN4O3/c1-16-15-30-28(36-2)31-26(16)25(18-4-3-5-18)24(19-9-6-17(7-10-19)8-13-23(34)35)20-11-12-22-21(14-20)27(29)33-32-22/h6-15,18H,3-5H2,1-2H3,(H,32,33)(H,34,35)/b13-8+,25-24+
• InChIKey: UDVBXJCEYLODMF-HTYBHQDGSA-N
• XLogP: 5.67
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid (CID 118014918) is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)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-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid is COc1ncc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)n1.

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

The InChIKey is UDVBXJCEYLODMF-HTYBHQDGSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-16-15-30-28(36-2)31-26(16)25(18-4-3-5-18)24(19-9-6-17(7-10-19)8-13-23(34)35)20-11-12-22-21(14-20)27(29)33-32-22/h6-15,18H,3-5H2,1-2H3,(H,32,33)(H,34,35)/b13-8+,25-24+.

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

(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 484.53 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118014918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).