2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid

C22H16F5N3O3 — CID 69161247

IUPAC2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid
SMILESCc1cc(-c2nn(-c3cc(F)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(=O)O)ccc1F
InChIInChI=1S/C22H16F5N3O3/c1-11-8-12(2-5-16(11)24)19-14-6-7-29(10-18(31)32)20(14)21(33)30(28-19)17-9-13(23)3-4-15(17)22(25,26)27/h2-5,8-9H,6-7,10H2,1H3,(H,31,32)
InChIKeyNNSFCLINBAHLKF-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.95
Rot. Bonds4

About 2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid

2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid (PubChem CID 69161247) has the molecular formula C22H16F5N3O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid
PubChem CID69161247
Molecular FormulaC22H16F5N3O3
Molecular Weight465.38 g/mol
Exact Mass465.11
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid
SMILESCc1cc(-c2nn(-c3cc(F)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(=O)O)ccc1F
InChIInChI=1S/C22H16F5N3O3/c1-11-8-12(2-5-16(11)24)19-14-6-7-29(10-18(31)32)20(14)21(33)30(28-19)17-9-13(23)3-4-15(17)22(25,26)27/h2-5,8-9H,6-7,10H2,1H3,(H,31,32)
InChIKeyNNSFCLINBAHLKF-UHFFFAOYSA-N
XLogP3.95
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid (CID 69161247) is 2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid is Cc1cc(-c2nn(-c3cc(F)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(=O)O)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid?
The InChIKey is NNSFCLINBAHLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3O3/c1-11-8-12(2-5-16(11)24)19-14-6-7-29(10-18(31)32)20(14)21(33)30(28-19)17-9-13(23)3-4-15(17)22(25,26)27/h2-5,8-9H,6-7,10H2,1H3,(H,31,32).
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid?
2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid has a molecular weight of 465.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid is sourced from PubChem (CID 69161247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).