4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C22H21F4N5O — CID 177327859

IUPAC4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCc1ncc(F)c(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)n1
InChIInChI=1S/C22H21F4N5O/c1-13-28-11-17(23)20(29-13)18-10-15(14-6-3-2-4-7-14)21(32)31(30-18)12-19-16(22(24,25)26)8-5-9-27-19/h5,8-11,14H,2-4,6-7,12H2,1H3
InChIKeyTZRJVSKCRWPHCD-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.66
Rot. Bonds4

About 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177327859) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
PubChem CID177327859
Molecular FormulaC22H21F4N5O
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCc1ncc(F)c(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)n1
InChIInChI=1S/C22H21F4N5O/c1-13-28-11-17(23)20(29-13)18-10-15(14-6-3-2-4-7-14)21(32)31(30-18)12-19-16(22(24,25)26)8-5-9-27-19/h5,8-11,14H,2-4,6-7,12H2,1H3
InChIKeyTZRJVSKCRWPHCD-UHFFFAOYSA-N
XLogP4.66
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The IUPAC name of 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177327859) is 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The canonical SMILES for 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is Cc1ncc(F)c(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)n1.
What is the InChIKey of 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The InChIKey is TZRJVSKCRWPHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O/c1-13-28-11-17(23)20(29-13)18-10-15(14-6-3-2-4-7-14)21(32)31(30-18)12-19-16(22(24,25)26)8-5-9-27-19/h5,8-11,14H,2-4,6-7,12H2,1H3.
What are the key properties of 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 447.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177327859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).