3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile

C17H9F4N5O3 — CID 136931275

IUPAC3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2c(C(F)(F)F)nc(Cc3ccc(=O)[nH]n3)[nH]c2=O)c1
InChIInChI=1S/C17H9F4N5O3/c18-9-3-8(7-22)4-11(5-9)29-14-15(17(19,20)21)23-12(24-16(14)28)6-10-1-2-13(27)26-25-10/h1-5H,6H2,(H,26,27)(H,23,24,28)
InChIKeyBMNYNCXNLHRJOG-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.27
Rot. Bonds4

About 3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile

3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (PubChem CID 136931275) has the molecular formula C17H9F4N5O3 and a molecular weight of 407.28 g/mol. Its IUPAC name is 3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
PubChem CID136931275
Molecular FormulaC17H9F4N5O3
Molecular Weight407.28 g/mol
Exact Mass407.06
IUPAC Name3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2c(C(F)(F)F)nc(Cc3ccc(=O)[nH]n3)[nH]c2=O)c1
InChIInChI=1S/C17H9F4N5O3/c18-9-3-8(7-22)4-11(5-9)29-14-15(17(19,20)21)23-12(24-16(14)28)6-10-1-2-13(27)26-25-10/h1-5H,6H2,(H,26,27)(H,23,24,28)
InChIKeyBMNYNCXNLHRJOG-UHFFFAOYSA-N
XLogP2.27
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (CID 136931275) is 3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is N#Cc1cc(F)cc(Oc2c(C(F)(F)F)nc(Cc3ccc(=O)[nH]n3)[nH]c2=O)c1.
What is the InChIKey of 3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The InChIKey is BMNYNCXNLHRJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N5O3/c18-9-3-8(7-22)4-11(5-9)29-14-15(17(19,20)21)23-12(24-16(14)28)6-10-1-2-13(27)26-25-10/h1-5H,6H2,(H,26,27)(H,23,24,28).
What are the key properties of 3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile has a molecular weight of 407.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is sourced from PubChem (CID 136931275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).