4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one

C23H27F3N6O3 — CID 163257729

IUPAC4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one
SMILESC=C[C@@H](Nc1n[nH]c(=O)c(N)c1/C=C(\N)C1(O)CCN(C(C)=O)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H27F3N6O3/c1-3-16(13-5-4-6-14(18(13)24)20(25)26)29-21-15(19(28)22(34)31-30-21)11-17(27)23(35)7-9-32(10-8-23)12(2)33/h3-6,11,16,20,35H,1,7-10,27H2,2H3,(H,31,34)(H3,28,29,30)/b17-11-/t16-/m1/s1
InChIKeyIUABDWRDEXICRL-FEEIMYBTSA-N
MW492.50 g/mol
LogP2.44
Rot. Bonds7

About 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one

4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one (PubChem CID 163257729) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one
PubChem CID163257729
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one
SMILESC=C[C@@H](Nc1n[nH]c(=O)c(N)c1/C=C(\N)C1(O)CCN(C(C)=O)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H27F3N6O3/c1-3-16(13-5-4-6-14(18(13)24)20(25)26)29-21-15(19(28)22(34)31-30-21)11-17(27)23(35)7-9-32(10-8-23)12(2)33/h3-6,11,16,20,35H,1,7-10,27H2,2H3,(H,31,34)(H3,28,29,30)/b17-11-/t16-/m1/s1
InChIKeyIUABDWRDEXICRL-FEEIMYBTSA-N
XLogP2.44
TPSA150.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one with MolForge

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Related Compounds

2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide
CID 163257232
5-[(Z)-2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]propyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257355
5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257613
5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one
CID 163257614
5-amino-4-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1H-pyridazin-2-ium-6-one
CID 163257711
5-amino-4-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1H-pyridazin-6-one
CID 163257712
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(4-propan-2-ylpiperazin-1-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
CID 163257737
4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 163257793
5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257838
4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257867
4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
CID 163257868
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
CID 163257947

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one?
The IUPAC name of 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one (CID 163257729) is 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one?
The canonical SMILES for 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one is C=C[C@@H](Nc1n[nH]c(=O)c(N)c1/C=C(\N)C1(O)CCN(C(C)=O)CC1)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one?
The InChIKey is IUABDWRDEXICRL-FEEIMYBTSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-3-16(13-5-4-6-14(18(13)24)20(25)26)29-21-15(19(28)22(34)31-30-21)11-17(27)23(35)7-9-32(10-8-23)12(2)33/h3-6,11,16,20,35H,1,7-10,27H2,2H3,(H,31,34)(H3,28,29,30)/b17-11-/t16-/m1/s1.
What are the key properties of 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one?
4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one has a molecular weight of 492.50 g/mol, XLogP of 2.44, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 163257729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).