(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

IUPAC(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
SMILESCOc1ncc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)n1
InChIInChI=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+
InChIKeyUDVBXJCEYLODMF-HTYBHQDGSA-N
MW484.53 g/mol
LogP5.67
Rot. Bonds7

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 CID118014918
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
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
SMILESCOc1ncc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)n1
InChIInChI=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+
InChIKeyUDVBXJCEYLODMF-HTYBHQDGSA-N
XLogP5.67
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).