5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one

C26H22F2N4O3 — CID 67321707

IUPAC5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
SMILESCC1(COc2cnc(-c3cccc(Cc4n[nH]cc(-c5ccc(F)c(F)c5)c4=O)c3)nc2)COC1
InChIInChI=1S/C26H22F2N4O3/c1-26(13-34-14-26)15-35-19-10-29-25(30-11-19)18-4-2-3-16(7-18)8-23-24(33)20(12-31-32-23)17-5-6-21(27)22(28)9-17/h2-7,9-12H,8,13-15H2,1H3,(H,31,33)
InChIKeyQKAAINLUPUEAEW-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.18
Rot. Bonds7

About 5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one

5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one (PubChem CID 67321707) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
PubChem CID67321707
Molecular FormulaC26H22F2N4O3
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
SMILESCC1(COc2cnc(-c3cccc(Cc4n[nH]cc(-c5ccc(F)c(F)c5)c4=O)c3)nc2)COC1
InChIInChI=1S/C26H22F2N4O3/c1-26(13-34-14-26)15-35-19-10-29-25(30-11-19)18-4-2-3-16(7-18)8-23-24(33)20(12-31-32-23)17-5-6-21(27)22(28)9-17/h2-7,9-12H,8,13-15H2,1H3,(H,31,33)
InChIKeyQKAAINLUPUEAEW-UHFFFAOYSA-N
XLogP4.18
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one
CID 67341812
5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
CID 67321509
3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one
CID 67369503
2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine
CID 70922899
3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane
CID 59450550
2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine
CID 166876965
4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline
CID 162439888
1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one
CID 70871371
1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871363
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67379300
2-(3,4-difluorophenyl)-5-methylpyrimidine
CID 14365247
3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871403

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one?
The IUPAC name of 5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one (CID 67321707) is 5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one is CC1(COc2cnc(-c3cccc(Cc4n[nH]cc(-c5ccc(F)c(F)c5)c4=O)c3)nc2)COC1.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one?
The InChIKey is QKAAINLUPUEAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c1-26(13-34-14-26)15-35-19-10-29-25(30-11-19)18-4-2-3-16(7-18)8-23-24(33)20(12-31-32-23)17-5-6-21(27)22(28)9-17/h2-7,9-12H,8,13-15H2,1H3,(H,31,33).
What are the key properties of 5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one?
5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one has a molecular weight of 476.48 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one is sourced from PubChem (CID 67321707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).