5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one

C28H27F3N4O4 — CID 69160793

IUPAC5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one
SMILESCCc1ccc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c2n1
InChIInChI=1S/C28H27F3N4O4/c1-4-17-5-7-22-25(16-11-20(38-2)14-21(12-16)39-3)33-35(27(37)26(22)32-17)24-13-18(34-10-9-19(36)15-34)6-8-23(24)28(29,30)31/h5-8,11-14,19,36H,4,9-10,15H2,1-3H3
InChIKeyPLJYBSPZXXDNDH-UHFFFAOYSA-N
MW540.54 g/mol
LogP4.62
Rot. Bonds6

About 5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one

5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 69160793) has the molecular formula C28H27F3N4O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is 5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

Compound Name5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one
PubChem CID69160793
Molecular FormulaC28H27F3N4O4
Molecular Weight540.54 g/mol
Exact Mass540.20
IUPAC Name5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one
SMILESCCc1ccc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c2n1
InChIInChI=1S/C28H27F3N4O4/c1-4-17-5-7-22-25(16-11-20(38-2)14-21(12-16)39-3)33-35(27(37)26(22)32-17)24-13-18(34-10-9-19(36)15-34)6-8-23(24)28(29,30)31/h5-8,11-14,19,36H,4,9-10,15H2,1-3H3
InChIKeyPLJYBSPZXXDNDH-UHFFFAOYSA-N
XLogP4.62
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The IUPAC name of 5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one (CID 69160793) is 5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one.
What is the SMILES notation for 5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The canonical SMILES for 5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one is CCc1ccc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c2n1.
What is the InChIKey of 5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The InChIKey is PLJYBSPZXXDNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O4/c1-4-17-5-7-22-25(16-11-20(38-2)14-21(12-16)39-3)33-35(27(37)26(22)32-17)24-13-18(34-10-9-19(36)15-34)6-8-23(24)28(29,30)31/h5-8,11-14,19,36H,4,9-10,15H2,1-3H3.
What are the key properties of 5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one?
5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 540.54 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxyphenyl)-2-ethyl-7-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 69160793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).