4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one

C25H24ClF4N5O4 — CID 146447951

IUPAC4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCc3c(nc(CCO)nc3Oc3ccc(F)cc3C(F)(F)F)C2)cnn1C1CCCCO1
InChIInChI=1S/C25H24ClF4N5O4/c26-22-18(12-31-35(24(22)37)21-3-1-2-10-38-21)34-8-6-15-17(13-34)32-20(7-9-36)33-23(15)39-19-5-4-14(27)11-16(19)25(28,29)30/h4-5,11-12,21,36H,1-3,6-10,13H2
InChIKeyYADOQMLSWYJIRM-UHFFFAOYSA-N
MW569.94 g/mol
LogP4.43
Rot. Bonds6

About 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 146447951) has the molecular formula C25H24ClF4N5O4 and a molecular weight of 569.94 g/mol. Its IUPAC name is 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID146447951
Molecular FormulaC25H24ClF4N5O4
Molecular Weight569.94 g/mol
Exact Mass569.15
IUPAC Name4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCc3c(nc(CCO)nc3Oc3ccc(F)cc3C(F)(F)F)C2)cnn1C1CCCCO1
InChIInChI=1S/C25H24ClF4N5O4/c26-22-18(12-31-35(24(22)37)21-3-1-2-10-38-21)34-8-6-15-17(13-34)32-20(7-9-36)33-23(15)39-19-5-4-14(27)11-16(19)25(28,29)30/h4-5,11-12,21,36H,1-3,6-10,13H2
InChIKeyYADOQMLSWYJIRM-UHFFFAOYSA-N
XLogP4.43
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.94
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 146447951) is 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one is O=c1c(Cl)c(N2CCc3c(nc(CCO)nc3Oc3ccc(F)cc3C(F)(F)F)C2)cnn1C1CCCCO1.
What is the InChIKey of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is YADOQMLSWYJIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N5O4/c26-22-18(12-31-35(24(22)37)21-3-1-2-10-38-21)34-8-6-15-17(13-34)32-20(7-9-36)33-23(15)39-19-5-4-14(27)11-16(19)25(28,29)30/h4-5,11-12,21,36H,1-3,6-10,13H2.
What are the key properties of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 569.94 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-(2-hydroxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 146447951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).