2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine

C24H25FN4O — CID 126961680

IUPAC2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
SMILESCn1cccc1/C=C/C1CC(/C=C/c2ccc(OCc3ccccn3)cc2F)NN1
InChIInChI=1S/C24H25FN4O/c1-29-14-4-6-22(29)11-10-20-15-19(27-28-20)9-7-18-8-12-23(16-24(18)25)30-17-21-5-2-3-13-26-21/h2-14,16,19-20,27-28H,15,17H2,1H3/b9-7+,11-10+
InChIKeyOFBVAZKEUBHGLY-RJECPTDASA-N
MW404.49 g/mol
LogP4.10
Rot. Bonds7

About 2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine

2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine (PubChem CID 126961680) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
PubChem CID126961680
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
SMILESCn1cccc1/C=C/C1CC(/C=C/c2ccc(OCc3ccccn3)cc2F)NN1
InChIInChI=1S/C24H25FN4O/c1-29-14-4-6-22(29)11-10-20-15-19(27-28-20)9-7-18-8-12-23(16-24(18)25)30-17-21-5-2-3-13-26-21/h2-14,16,19-20,27-28H,15,17H2,1H3/b9-7+,11-10+
InChIKeyOFBVAZKEUBHGLY-RJECPTDASA-N
XLogP4.10
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine (CID 126961680) is 2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine is Cn1cccc1/C=C/C1CC(/C=C/c2ccc(OCc3ccccn3)cc2F)NN1.
What is the InChIKey of 2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
The InChIKey is OFBVAZKEUBHGLY-RJECPTDASA-N. The full InChI is InChI=1S/C24H25FN4O/c1-29-14-4-6-22(29)11-10-20-15-19(27-28-20)9-7-18-8-12-23(16-24(18)25)30-17-21-5-2-3-13-26-21/h2-14,16,19-20,27-28H,15,17H2,1H3/b9-7+,11-10+.
What are the key properties of 2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine has a molecular weight of 404.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 126961680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).