6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C26H27F4N3O2 — CID 177327529

IUPAC6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCCOc1cc(C2CCC(c3c(C)cccc3F)CC2)c(=O)n(Cc2ncccc2C(F)(F)F)n1
InChIInChI=1S/C26H27F4N3O2/c1-3-35-23-14-19(17-9-11-18(12-10-17)24-16(2)6-4-8-21(24)27)25(34)33(32-23)15-22-20(26(28,29)30)7-5-13-31-22/h4-8,13-14,17-18H,3,9-12,15H2,1-2H3
InChIKeyNOQRQSAPBBLHBE-UHFFFAOYSA-N
MW489.51 g/mol
LogP5.99
Rot. Bonds6

About 6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177327529) has the molecular formula C26H27F4N3O2 and a molecular weight of 489.51 g/mol. Its IUPAC name is 6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
PubChem CID177327529
Molecular FormulaC26H27F4N3O2
Molecular Weight489.51 g/mol
Exact Mass489.20
IUPAC Name6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCCOc1cc(C2CCC(c3c(C)cccc3F)CC2)c(=O)n(Cc2ncccc2C(F)(F)F)n1
InChIInChI=1S/C26H27F4N3O2/c1-3-35-23-14-19(17-9-11-18(12-10-17)24-16(2)6-4-8-21(24)27)25(34)33(32-23)15-22-20(26(28,29)30)7-5-13-31-22/h4-8,13-14,17-18H,3,9-12,15H2,1-2H3
InChIKeyNOQRQSAPBBLHBE-UHFFFAOYSA-N
XLogP5.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327968
4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327586
4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328279
5-[4-(2,6-difluorophenyl)cyclohexyl]-6-oxo-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazine-3-carbonitrile
CID 177327962
N-(2,2-difluoroethyl)-5-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-N-methyl-6-oxo-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazine-3-carboxamide
CID 177327749
2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328173
3-(1,1-difluoroethyl)-7-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one
CID 174279647
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-[4-(2,6-difluorophenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328175
7-[(1R,3S)-3-(2-fluoro-6-methylphenyl)cyclopentyl]-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one
CID 174278788
4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327654
1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one
CID 174279237
4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327859

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The IUPAC name of 6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177327529) is 6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is CCOc1cc(C2CCC(c3c(C)cccc3F)CC2)c(=O)n(Cc2ncccc2C(F)(F)F)n1.
What is the InChIKey of 6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The InChIKey is NOQRQSAPBBLHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O2/c1-3-35-23-14-19(17-9-11-18(12-10-17)24-16(2)6-4-8-21(24)27)25(34)33(32-23)15-22-20(26(28,29)30)7-5-13-31-22/h4-8,13-14,17-18H,3,9-12,15H2,1-2H3.
What are the key properties of 6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 489.51 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177327529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).