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

C25H34F3N6O4+ — CID 163257613

IUPAC5-[(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
SMILESCOC1(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)CO)c3F)[nH+]n(C)c(=O)c2N)CCN(C(C)=O)CC1
InChIInChI=1S/C25H33F3N6O4/c1-14(16-6-5-7-18(20(16)26)25(27,28)13-35)31-22-17(21(30)23(37)33(3)32-22)12-19(29)24(38-4)8-10-34(11-9-24)15(2)36/h5-7,12,14,35H,8-11,13,29-30H2,1-4H3,(H,31,32)/p+1/b19-12-/t14-/m1/s1
InChIKeyXZXOOYZDUBOKOQ-VCRXTVNUSA-O
MW539.58 g/mol
LogP1.50
Rot. Bonds8

About 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

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 (PubChem CID 163257613) has the molecular formula C25H34F3N6O4+ and a molecular weight of 539.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID163257613
Molecular FormulaC25H34F3N6O4+
Molecular Weight539.58 g/mol
Exact Mass539.26
IUPAC Name5-[(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
SMILESCOC1(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)CO)c3F)[nH+]n(C)c(=O)c2N)CCN(C(C)=O)CC1
InChIInChI=1S/C25H33F3N6O4/c1-14(16-6-5-7-18(20(16)26)25(27,28)13-35)31-22-17(21(30)23(37)33(3)32-22)12-19(29)24(38-4)8-10-34(11-9-24)15(2)36/h5-7,12,14,35H,8-11,13,29-30H2,1-4H3,(H,31,32)/p+1/b19-12-/t14-/m1/s1
InChIKeyXZXOOYZDUBOKOQ-VCRXTVNUSA-O
XLogP1.50
TPSA149.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-amino-5-[(E)-2-amino-2-(2-oxopiperazin-1-yl)ethenyl]-6-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane
CID 163257228
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
4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one
CID 163257496
4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-6-one
CID 163257497
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
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
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
7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
CID 163257826
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)CO)c3F)[nH+]n(C)c(=O)c2N)CCN(C(C)=O)CC1.
What is the InChIKey of 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?
The InChIKey is XZXOOYZDUBOKOQ-VCRXTVNUSA-O. The full InChI is InChI=1S/C25H33F3N6O4/c1-14(16-6-5-7-18(20(16)26)25(27,28)13-35)31-22-17(21(30)23(37)33(3)32-22)12-19(29)24(38-4)8-10-34(11-9-24)15(2)36/h5-7,12,14,35H,8-11,13,29-30H2,1-4H3,(H,31,32)/p+1/b19-12-/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 539.58 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163257613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).