(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid

C29H26FN3O3 — CID 71747876

IUPAC(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(C)n1
InChIInChI=1S/C29H26FN3O3/c1-17-22(12-14-25(31-17)36-2)28(19-4-3-5-19)27(20-9-6-18(7-10-20)8-15-26(34)35)21-11-13-24-23(16-21)29(30)33-32-24/h6-16,19H,3-5H2,1-2H3,(H,32,33)(H,34,35)/b15-8+,28-27+
InChIKeyRUZQAYIJTMRXJB-WTEVFMHCSA-N
MW483.54 g/mol
LogP6.27
Rot. Bonds7

About (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71747876) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-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-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID71747876
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Name(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(C)n1
InChIInChI=1S/C29H26FN3O3/c1-17-22(12-14-25(31-17)36-2)28(19-4-3-5-19)27(20-9-6-18(7-10-20)8-15-26(34)35)21-11-13-24-23(16-21)29(30)33-32-24/h6-16,19H,3-5H2,1-2H3,(H,32,33)(H,34,35)/b15-8+,28-27+
InChIKeyRUZQAYIJTMRXJB-WTEVFMHCSA-N
XLogP6.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(6-methoxy-2-methyl-3-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-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid (CID 71747876) is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-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-(6-methoxy-2-methyl-3-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-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid is COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(C)n1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is RUZQAYIJTMRXJB-WTEVFMHCSA-N. The full InChI is InChI=1S/C29H26FN3O3/c1-17-22(12-14-25(31-17)36-2)28(19-4-3-5-19)27(20-9-6-18(7-10-20)8-15-26(34)35)21-11-13-24-23(16-21)29(30)33-32-24/h6-16,19H,3-5H2,1-2H3,(H,32,33)(H,34,35)/b15-8+,28-27+.
What are the key properties of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 483.54 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-(6-methoxy-2-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71747876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).