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

C27H36F3N6O3+ — CID 163257355

IUPAC5-[(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
SMILESCC[C@@H](Nc1[nH+]n(C)c(=O)c(N)c1/C=C(\N)C1=CCN(C(C)=O)CC1)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C27H35F3N6O3/c1-6-21(17-8-7-9-19(22(17)28)27(29,30)26(3,4)39)33-24-18(23(32)25(38)35(5)34-24)14-20(31)16-10-12-36(13-11-16)15(2)37/h7-10,14,21,39H,6,11-13,31-32H2,1-5H3,(H,33,34)/p+1/b20-14-/t21-/m1/s1
InChIKeyVTSQABJDANCMHG-OKPNHQCWSA-O
MW549.62 g/mol
LogP2.82
Rot. Bonds8

About 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

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 (PubChem CID 163257355) has the molecular formula C27H36F3N6O3+ and a molecular weight of 549.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID163257355
Molecular FormulaC27H36F3N6O3+
Molecular Weight549.62 g/mol
Exact Mass549.28
IUPAC Name5-[(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
SMILESCC[C@@H](Nc1[nH+]n(C)c(=O)c(N)c1/C=C(\N)C1=CCN(C(C)=O)CC1)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C27H35F3N6O3/c1-6-21(17-8-7-9-19(22(17)28)27(29,30)26(3,4)39)33-24-18(23(32)25(38)35(5)34-24)14-20(31)16-10-12-36(13-11-16)15(2)37/h7-10,14,21,39H,6,11-13,31-32H2,1-5H3,(H,33,34)/p+1/b20-14-/t21-/m1/s1
InChIKeyVTSQABJDANCMHG-OKPNHQCWSA-O
XLogP2.82
TPSA140.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

US20240279221, Example 42
CID 166147468
US20240279221, Example 70
CID 170776044
6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750600
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750813
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one
CID 138751011
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one
CID 138751155
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one
CID 155479410
6-but-3-enyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155479422
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155479425
4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one
CID 155479435
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](Nc1[nH+]n(C)c(=O)c(N)c1/C=C(\N)C1=CCN(C(C)=O)CC1)c1cccc(C(F)(F)C(C)(C)O)c1F.
What is the InChIKey of 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?
The InChIKey is VTSQABJDANCMHG-OKPNHQCWSA-O. The full InChI is InChI=1S/C27H35F3N6O3/c1-6-21(17-8-7-9-19(22(17)28)27(29,30)26(3,4)39)33-24-18(23(32)25(38)35(5)34-24)14-20(31)16-10-12-36(13-11-16)15(2)37/h7-10,14,21,39H,6,11-13,31-32H2,1-5H3,(H,33,34)/p+1/b20-14-/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.62 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163257355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).