4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C21H21F5N4O2 — CID 177328298

IUPAC4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESO=C1N(c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)CCC1(F)F
InChIInChI=1S/C21H21F5N4O2/c22-20(23)8-10-29(19(20)32)17-11-14(13-5-2-1-3-6-13)18(31)30(28-17)12-16-15(21(24,25)26)7-4-9-27-16/h4,7,9,11,13H,1-3,5-6,8,10,12H2
InChIKeyRAFKCARMLPIHCJ-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.13
Rot. Bonds4

About 4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177328298) has the molecular formula C21H21F5N4O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
PubChem CID177328298
Molecular FormulaC21H21F5N4O2
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESO=C1N(c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)CCC1(F)F
InChIInChI=1S/C21H21F5N4O2/c22-20(23)8-10-29(19(20)32)17-11-14(13-5-2-1-3-6-13)18(31)30(28-17)12-16-15(21(24,25)26)7-4-9-27-16/h4,7,9,11,13H,1-3,5-6,8,10,12H2
InChIKeyRAFKCARMLPIHCJ-UHFFFAOYSA-N
XLogP4.13
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclohexyl-6-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328210
4-cyclohexyl-6-[3-(difluoromethyl)pyrazol-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327964
4-cyclohexyl-6-(5-ethylpyrazin-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327847
6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3,3-trifluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327541
4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327859
4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328048
4-cyclohexyl-6-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177328171
4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327654
4-cyclohexyl-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327720
6-[(Z)-1-amino-3,3-difluoro-2-hydrazinylprop-1-enyl]-4-cyclohexyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1,3,5-trifluorobenzene
CID 177328011
4-cyclohexyl-6-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327731
4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327858

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The IUPAC name of 4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177328298) is 4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The canonical SMILES for 4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is O=C1N(c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)CCC1(F)F.
What is the InChIKey of 4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The InChIKey is RAFKCARMLPIHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O2/c22-20(23)8-10-29(19(20)32)17-11-14(13-5-2-1-3-6-13)18(31)30(28-17)12-16-15(21(24,25)26)7-4-9-27-16/h4,7,9,11,13H,1-3,5-6,8,10,12H2.
What are the key properties of 4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 456.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177328298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).