2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C25H26FN3O4 — CID 46833587

IUPAC2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3ccc(F)nc3)cc2=O)CC1
InChIInChI=1S/C25H26FN3O4/c26-22-11-10-20(13-27-22)21-12-23(30)29(28-25(21)19-4-2-1-3-5-19)14-17-6-8-18(9-7-17)15-33-16-24(31)32/h1-5,10-13,17-18H,6-9,14-16H2,(H,31,32)
InChIKeyYGLWCPDSBZGHJC-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.02
Rot. Bonds8

About 2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46833587) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46833587
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3ccc(F)nc3)cc2=O)CC1
InChIInChI=1S/C25H26FN3O4/c26-22-11-10-20(13-27-22)21-12-23(30)29(28-25(21)19-4-2-1-3-5-19)14-17-6-8-18(9-7-17)15-33-16-24(31)32/h1-5,10-13,17-18H,6-9,14-16H2,(H,31,32)
InChIKeyYGLWCPDSBZGHJC-UHFFFAOYSA-N
XLogP4.02
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46833587) is 2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3ccc(F)nc3)cc2=O)CC1.
What is the InChIKey of 2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is YGLWCPDSBZGHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c26-22-11-10-20(13-27-22)21-12-23(30)29(28-25(21)19-4-2-1-3-5-19)14-17-6-8-18(9-7-17)15-33-16-24(31)32/h1-5,10-13,17-18H,6-9,14-16H2,(H,31,32).
What are the key properties of 2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 451.50 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(6-fluoro-3-pyridinyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46833587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).