4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one

C26H26F4N4O4 — CID 69160594

IUPAC4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
SMILESCOc1cc(-c2nn(-c3cc(N4CC(CO)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)ccc1F
InChIInChI=1S/C26H26F4N4O4/c1-38-22-10-16(2-5-20(22)27)23-18-6-7-32(8-9-35)24(18)25(37)34(31-23)21-11-17(33-12-15(13-33)14-36)3-4-19(21)26(28,29)30/h2-5,10-11,15,35-36H,6-9,12-14H2,1H3
InChIKeyGHYPUYVNJDDZNT-UHFFFAOYSA-N
MW534.51 g/mol
LogP2.85
Rot. Bonds7

About 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one

4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (PubChem CID 69160594) has the molecular formula C26H26F4N4O4 and a molecular weight of 534.51 g/mol. Its IUPAC name is 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
PubChem CID69160594
Molecular FormulaC26H26F4N4O4
Molecular Weight534.51 g/mol
Exact Mass534.19
IUPAC Name4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
SMILESCOc1cc(-c2nn(-c3cc(N4CC(CO)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)ccc1F
InChIInChI=1S/C26H26F4N4O4/c1-38-22-10-16(2-5-20(22)27)23-18-6-7-32(8-9-35)24(18)25(37)34(31-23)21-11-17(33-12-15(13-33)14-36)3-4-19(21)26(28,29)30/h2-5,10-11,15,35-36H,6-9,12-14H2,1H3
InChIKeyGHYPUYVNJDDZNT-UHFFFAOYSA-N
XLogP2.85
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (CID 69160594) is 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is COc1cc(-c2nn(-c3cc(N4CC(CO)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is GHYPUYVNJDDZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O4/c1-38-22-10-16(2-5-20(22)27)23-18-6-7-32(8-9-35)24(18)25(37)34(31-23)21-11-17(33-12-15(13-33)14-36)3-4-19(21)26(28,29)30/h2-5,10-11,15,35-36H,6-9,12-14H2,1H3.
What are the key properties of 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one?
4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 534.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 69160594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).