1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen

C22H30F3N9O — CID 170788810

IUPAC1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen
SMILESC/N=C(/C=C\N)c1nnc(N2CCC(N(C)C(=O)Nc3cnncc3C(F)(F)F)CC2)c(C)c1C.[H][H]
InChIInChI=1S/C22H28F3N9O.H2/c1-13-14(2)20(32-31-19(13)17(27-3)5-8-26)34-9-6-15(7-10-34)33(4)21(35)30-18-12-29-28-11-16(18)22(23,24)25;/h5,8,11-12,15H,6-7,9-10,26H2,1-4H3,(H,28,30,35);1H/b8-5-,27-17-;
InChIKeyNIGQDLIDUSGNRR-SHYWGCOOSA-N
MW493.54 g/mol
LogP3.17
Rot. Bonds5

About 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen

1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen (PubChem CID 170788810) has the molecular formula C22H30F3N9O and a molecular weight of 493.54 g/mol. Its IUPAC name is 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen
PubChem CID170788810
Molecular FormulaC22H30F3N9O
Molecular Weight493.54 g/mol
Exact Mass493.25
IUPAC Name1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen
SMILESC/N=C(/C=C\N)c1nnc(N2CCC(N(C)C(=O)Nc3cnncc3C(F)(F)F)CC2)c(C)c1C.[H][H]
InChIInChI=1S/C22H28F3N9O.H2/c1-13-14(2)20(32-31-19(13)17(27-3)5-8-26)34-9-6-15(7-10-34)33(4)21(35)30-18-12-29-28-11-16(18)22(23,24)25;/h5,8,11-12,15H,6-7,9-10,26H2,1-4H3,(H,28,30,35);1H/b8-5-,27-17-;
InChIKeyNIGQDLIDUSGNRR-SHYWGCOOSA-N
XLogP3.17
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen with MolForge

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Related Compounds

[5-(trifluoromethyl)pyridazin-4-yl]urea
CID 144749752
3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(1H-pyrazol-5-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea
CID 162593101
1-methyl-3-(4-phenylphenyl)-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 20782286
1-cyclohexyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 69478072
3-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 104743192
3-(3,6-dimethylpyrazin-2-yl)-1-methyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 166308482
N-[1-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46203702
3-[[cyclopentyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61194333
4-[[cyclopentyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61194151
4-fluoro-N-[1-[1-[C-(2-iminoethyl)-N-methylcarbonimidoyl]pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 123806330
4-methyl-5-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 169123909
3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
CID 86344034

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen?
The IUPAC name of 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen (CID 170788810) is 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen.
What is the SMILES notation for 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen?
The canonical SMILES for 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen is C/N=C(/C=C\N)c1nnc(N2CCC(N(C)C(=O)Nc3cnncc3C(F)(F)F)CC2)c(C)c1C.[H][H].
What is the InChIKey of 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen?
The InChIKey is NIGQDLIDUSGNRR-SHYWGCOOSA-N. The full InChI is InChI=1S/C22H28F3N9O.H2/c1-13-14(2)20(32-31-19(13)17(27-3)5-8-26)34-9-6-15(7-10-34)33(4)21(35)30-18-12-29-28-11-16(18)22(23,24)25;/h5,8,11-12,15H,6-7,9-10,26H2,1-4H3,(H,28,30,35);1H/b8-5-,27-17-;.
What are the key properties of 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen?
1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen has a molecular weight of 493.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;molecular hydrogen is sourced from PubChem (CID 170788810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).