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

C26H27F3N4O4 — CID 69160011

IUPAC1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
SMILESCOc1cccc(-c2nn(-c3cc(N4CC(CO)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)c1
InChIInChI=1S/C26H27F3N4O4/c1-37-19-4-2-3-17(11-19)23-20-7-8-31(9-10-34)24(20)25(36)33(30-23)22-12-18(32-13-16(14-32)15-35)5-6-21(22)26(27,28)29/h2-6,11-12,16,34-35H,7-10,13-15H2,1H3
InChIKeyPWINBDYECKNPKH-UHFFFAOYSA-N
MW516.52 g/mol
LogP2.71
Rot. Bonds7

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

1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (PubChem CID 69160011) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
PubChem CID69160011
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC Name1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
SMILESCOc1cccc(-c2nn(-c3cc(N4CC(CO)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)c1
InChIInChI=1S/C26H27F3N4O4/c1-37-19-4-2-3-17(11-19)23-20-7-8-31(9-10-34)24(20)25(36)33(30-23)22-12-18(32-13-16(14-32)15-35)5-6-21(22)26(27,28)29/h2-6,11-12,16,34-35H,7-10,13-15H2,1H3
InChIKeyPWINBDYECKNPKH-UHFFFAOYSA-N
XLogP2.71
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one 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 1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (CID 69160011) is 1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is COc1cccc(-c2nn(-c3cc(N4CC(CO)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is PWINBDYECKNPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-37-19-4-2-3-17(11-19)23-20-7-8-31(9-10-34)24(20)25(36)33(30-23)22-12-18(32-13-16(14-32)15-35)5-6-21(22)26(27,28)29/h2-6,11-12,16,34-35H,7-10,13-15H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one?
1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 516.52 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 69160011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).