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

C21H24F6N6O — CID 177327541

IUPAC6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3,3-trifluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCN(N)/C(=C(\N)c1cc(C2CCCCC2)c(=O)n(Cc2ncccc2C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C21H24F6N6O/c1-32(29)18(21(25,26)27)17(28)15-10-13(12-6-3-2-4-7-12)19(34)33(31-15)11-16-14(20(22,23)24)8-5-9-30-16/h5,8-10,12H,2-4,6-7,11,28-29H2,1H3/b18-17-
InChIKeyKPNUISPDZWAHRW-ZCXUNETKSA-N
MW490.45 g/mol
LogP3.75
Rot. Bonds5

About 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

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 (PubChem CID 177327541) has the molecular formula C21H24F6N6O and a molecular weight of 490.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3,3-trifluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
PubChem CID177327541
Molecular FormulaC21H24F6N6O
Molecular Weight490.45 g/mol
Exact Mass490.19
IUPAC Name6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3,3-trifluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCN(N)/C(=C(\N)c1cc(C2CCCCC2)c(=O)n(Cc2ncccc2C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C21H24F6N6O/c1-32(29)18(21(25,26)27)17(28)15-10-13(12-6-3-2-4-7-12)19(34)33(31-15)11-16-14(20(22,23)24)8-5-9-30-16/h5,8-10,12H,2-4,6-7,11,28-29H2,1H3/b18-17-
InChIKeyKPNUISPDZWAHRW-ZCXUNETKSA-N
XLogP3.75
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328135
4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328298
4-cyclohexyl-6-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328210
4-cyclohexyl-6-(5-ethylpyrazin-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327847
4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327859
4-cyclohexyl-6-[3-(difluoromethyl)pyrazol-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327964
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-(1-methyltriazol-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327731
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
4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(N)/C(=C(\N)c1cc(C2CCCCC2)c(=O)n(Cc2ncccc2C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KPNUISPDZWAHRW-ZCXUNETKSA-N. The full InChI is InChI=1S/C21H24F6N6O/c1-32(29)18(21(25,26)27)17(28)15-10-13(12-6-3-2-4-7-12)19(34)33(31-15)11-16-14(20(22,23)24)8-5-9-30-16/h5,8-10,12H,2-4,6-7,11,28-29H2,1H3/b18-17-.
What are the key properties of 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?
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 has a molecular weight of 490.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177327541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).