6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C28H24F6N4O2 — CID 177327931

IUPAC6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCc1cccc(F)c1C1CCC(c2cc(-c3coc(C(F)F)n3)nn(Cc3ncccc3C(F)(F)F)c2=O)CC1
InChIInChI=1S/C28H24F6N4O2/c1-15-4-2-6-20(29)24(15)17-9-7-16(8-10-17)18-12-21(23-14-40-26(36-23)25(30)31)37-38(27(18)39)13-22-19(28(32,33)34)5-3-11-35-22/h2-6,11-12,14,16-17,25H,7-10,13H2,1H3
InChIKeyLKTSMMKNOGURSN-UHFFFAOYSA-N
MW562.51 g/mol
LogP7.19
Rot. Bonds6

About 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177327931) has the molecular formula C28H24F6N4O2 and a molecular weight of 562.51 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
PubChem CID177327931
Molecular FormulaC28H24F6N4O2
Molecular Weight562.51 g/mol
Exact Mass562.18
IUPAC Name6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCc1cccc(F)c1C1CCC(c2cc(-c3coc(C(F)F)n3)nn(Cc3ncccc3C(F)(F)F)c2=O)CC1
InChIInChI=1S/C28H24F6N4O2/c1-15-4-2-6-20(29)24(15)17-9-7-16(8-10-17)18-12-21(23-14-40-26(36-23)25(30)31)37-38(27(18)39)13-22-19(28(32,33)34)5-3-11-35-22/h2-6,11-12,14,16-17,25H,7-10,13H2,1H3
InChIKeyLKTSMMKNOGURSN-UHFFFAOYSA-N
XLogP7.19
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The IUPAC name of 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177327931) is 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is Cc1cccc(F)c1C1CCC(c2cc(-c3coc(C(F)F)n3)nn(Cc3ncccc3C(F)(F)F)c2=O)CC1.
What is the InChIKey of 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The InChIKey is LKTSMMKNOGURSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O2/c1-15-4-2-6-20(29)24(15)17-9-7-16(8-10-17)18-12-21(23-14-40-26(36-23)25(30)31)37-38(27(18)39)13-22-19(28(32,33)34)5-3-11-35-22/h2-6,11-12,14,16-17,25H,7-10,13H2,1H3.
What are the key properties of 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 562.51 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)-1,3-oxazol-4-yl]-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177327931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).