1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one

C52H48F4N8O6 — CID 158560102

IUPAC1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(OCC(C)(C)O)cn2)c1)c1nn(-c2ccc(F)c(F)c2)ccc1=O.CC(c1cccc(-c2ncc(OCC(C)(C)O)cn2)c1)c1nn(-c2ccc(F)c(F)c2)ccc1=O
InChIInChI=1S/2C26H24F2N4O3/c2*1-16(24-23(33)9-10-32(31-24)19-7-8-21(27)22(28)12-19)17-5-4-6-18(11-17)25-29-13-20(14-30-25)35-15-26(2,3)34/h2*4-14,16,34H,15H2,1-3H3
InChIKeyHQTUAYBFIXINKW-UHFFFAOYSA-N
MW957.00 g/mol
LogP8.54
Rot. Bonds14

About 1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one

1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one (PubChem CID 158560102) has the molecular formula C52H48F4N8O6 and a molecular weight of 957.00 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
PubChem CID158560102
Molecular FormulaC52H48F4N8O6
Molecular Weight957.00 g/mol
Exact Mass956.36
IUPAC Name1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(OCC(C)(C)O)cn2)c1)c1nn(-c2ccc(F)c(F)c2)ccc1=O.CC(c1cccc(-c2ncc(OCC(C)(C)O)cn2)c1)c1nn(-c2ccc(F)c(F)c2)ccc1=O
InChIInChI=1S/2C26H24F2N4O3/c2*1-16(24-23(33)9-10-32(31-24)19-7-8-21(27)22(28)12-19)17-5-4-6-18(11-17)25-29-13-20(14-30-25)35-15-26(2,3)34/h2*4-14,16,34H,15H2,1-3H3
InChIKeyHQTUAYBFIXINKW-UHFFFAOYSA-N
XLogP8.54
TPSA180.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.00
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871960
3-[(1S)-1-[3-[5-[(2S)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871710
3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871404
3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 74766527
3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 161441185
1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
CID 70905751
1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one
CID 70871371
1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one
CID 70905832
4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide
CID 70871471
2-[2-(3-propan-2-ylphenyl)pyrimidin-5-yl]oxyacetic acid
CID 146018732
1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 51042763
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67379300

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one (CID 158560102) is 1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one is CC(c1cccc(-c2ncc(OCC(C)(C)O)cn2)c1)c1nn(-c2ccc(F)c(F)c2)ccc1=O.CC(c1cccc(-c2ncc(OCC(C)(C)O)cn2)c1)c1nn(-c2ccc(F)c(F)c2)ccc1=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
The InChIKey is HQTUAYBFIXINKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24F2N4O3/c2*1-16(24-23(33)9-10-32(31-24)19-7-8-21(27)22(28)12-19)17-5-4-6-18(11-17)25-29-13-20(14-30-25)35-15-26(2,3)34/h2*4-14,16,34H,15H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one has a molecular weight of 957.00 g/mol, XLogP of 8.54, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one is sourced from PubChem (CID 158560102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).