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

C26H26FN3O4 — CID 118454234

IUPAC3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
SMILESCC1CC(=O)N(Cc2c(F)cc(C(=O)O)cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1
InChIInChI=1S/C26H26FN3O4/c1-15(2)22-8-9-23(29-28-22)17-4-6-19(7-5-17)34-24-12-18(26(32)33)11-21(27)20(24)14-30-13-16(3)10-25(30)31/h4-9,11-12,15-16H,10,13-14H2,1-3H3,(H,32,33)
InChIKeyGBRGMZMLOAWBGH-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.26
Rot. Bonds7

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

3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid (PubChem CID 118454234) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
PubChem CID118454234
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
SMILESCC1CC(=O)N(Cc2c(F)cc(C(=O)O)cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1
InChIInChI=1S/C26H26FN3O4/c1-15(2)22-8-9-23(29-28-22)17-4-6-19(7-5-17)34-24-12-18(26(32)33)11-21(27)20(24)14-30-13-16(3)10-25(30)31/h4-9,11-12,15-16H,10,13-14H2,1-3H3,(H,32,33)
InChIKeyGBRGMZMLOAWBGH-UHFFFAOYSA-N
XLogP5.26
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid (CID 118454234) is 3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid is CC1CC(=O)N(Cc2c(F)cc(C(=O)O)cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1.
What is the InChIKey of 3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
The InChIKey is GBRGMZMLOAWBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-15(2)22-8-9-23(29-28-22)17-4-6-19(7-5-17)34-24-12-18(26(32)33)11-21(27)20(24)14-30-13-16(3)10-25(30)31/h4-9,11-12,15-16H,10,13-14H2,1-3H3,(H,32,33).
What are the key properties of 3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid has a molecular weight of 463.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid is sourced from PubChem (CID 118454234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).