methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate

C27H28FN3O4 — CID 118454208

IUPACmethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(CN2CC(C)CC2=O)cc1F
InChIInChI=1S/C27H28FN3O4/c1-16(2)23-9-10-24(30-29-23)18-5-7-20(8-6-18)35-25-13-21(27(33)34-4)22(28)12-19(25)15-31-14-17(3)11-26(31)32/h5-10,12-13,16-17H,11,14-15H2,1-4H3
InChIKeyJSWLJUFAMBCMRN-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.35
Rot. Bonds7

About methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate

methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (PubChem CID 118454208) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
PubChem CID118454208
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Namemethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(CN2CC(C)CC2=O)cc1F
InChIInChI=1S/C27H28FN3O4/c1-16(2)23-9-10-24(30-29-23)18-5-7-20(8-6-18)35-25-13-21(27(33)34-4)22(28)12-19(25)15-31-14-17(3)11-26(31)32/h5-10,12-13,16-17H,11,14-15H2,1-4H3
InChIKeyJSWLJUFAMBCMRN-UHFFFAOYSA-N
XLogP5.35
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (CID 118454208) is methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is COC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(CN2CC(C)CC2=O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The InChIKey is JSWLJUFAMBCMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-16(2)23-9-10-24(30-29-23)18-5-7-20(8-6-18)35-25-13-21(27(33)34-4)22(28)12-19(25)15-31-14-17(3)11-26(31)32/h5-10,12-13,16-17H,11,14-15H2,1-4H3.
What are the key properties of methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate has a molecular weight of 477.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is sourced from PubChem (CID 118454208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).