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

C25H22ClF4N5O4 — CID 146447993

IUPAC5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one
SMILESCC(=O)c1nc2c(c(Oc3ccc(F)cc3C(F)(F)F)n1)CCN(c1cnn(C3CCCCO3)c(=O)c1Cl)C2
InChIInChI=1S/C25H22ClF4N5O4/c1-13(36)22-32-17-12-34(18-11-31-35(24(37)21(18)26)20-4-2-3-9-38-20)8-7-15(17)23(33-22)39-19-6-5-14(27)10-16(19)25(28,29)30/h5-6,10-11,20H,2-4,7-9,12H2,1H3
InChIKeyIAUUIGCWBZDKTI-UHFFFAOYSA-N
MW567.93 g/mol
LogP5.10
Rot. Bonds5

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

5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 146447993) has the molecular formula C25H22ClF4N5O4 and a molecular weight of 567.93 g/mol. Its IUPAC name is 5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one
PubChem CID146447993
Molecular FormulaC25H22ClF4N5O4
Molecular Weight567.93 g/mol
Exact Mass567.13
IUPAC Name5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one
SMILESCC(=O)c1nc2c(c(Oc3ccc(F)cc3C(F)(F)F)n1)CCN(c1cnn(C3CCCCO3)c(=O)c1Cl)C2
InChIInChI=1S/C25H22ClF4N5O4/c1-13(36)22-32-17-12-34(18-11-31-35(24(37)21(18)26)20-4-2-3-9-38-20)8-7-15(17)23(33-22)39-19-6-5-14(27)10-16(19)25(28,29)30/h5-6,10-11,20H,2-4,7-9,12H2,1H3
InChIKeyIAUUIGCWBZDKTI-UHFFFAOYSA-N
XLogP5.10
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.93
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one (CID 146447993) is 5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one is CC(=O)c1nc2c(c(Oc3ccc(F)cc3C(F)(F)F)n1)CCN(c1cnn(C3CCCCO3)c(=O)c1Cl)C2.
What is the InChIKey of 5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is IAUUIGCWBZDKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N5O4/c1-13(36)22-32-17-12-34(18-11-31-35(24(37)21(18)26)20-4-2-3-9-38-20)8-7-15(17)23(33-22)39-19-6-5-14(27)10-16(19)25(28,29)30/h5-6,10-11,20H,2-4,7-9,12H2,1H3.
What are the key properties of 5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one?
5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 567.93 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 146447993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).