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

C28H27F2N5O2 — CID 67321509

IUPAC5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
SMILESCN1CCC(COc2cnc(-c3cccc(Cc4n[nH]cc(-c5cc(F)cc(F)c5)c4=O)c3)nc2)CC1
InChIInChI=1S/C28H27F2N5O2/c1-35-7-5-18(6-8-35)17-37-24-14-31-28(32-15-24)20-4-2-3-19(9-20)10-26-27(36)25(16-33-34-26)21-11-22(29)13-23(30)12-21/h2-4,9,11-16,18H,5-8,10,17H2,1H3,(H,33,36)
InChIKeyKDASEAZSAJGWPQ-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.48
Rot. Bonds7

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

5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one (PubChem CID 67321509) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
PubChem CID67321509
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC Name5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
SMILESCN1CCC(COc2cnc(-c3cccc(Cc4n[nH]cc(-c5cc(F)cc(F)c5)c4=O)c3)nc2)CC1
InChIInChI=1S/C28H27F2N5O2/c1-35-7-5-18(6-8-35)17-37-24-14-31-28(32-15-24)20-4-2-3-19(9-20)10-26-27(36)25(16-33-34-26)21-11-22(29)13-23(30)12-21/h2-4,9,11-16,18H,5-8,10,17H2,1H3,(H,33,36)
InChIKeyKDASEAZSAJGWPQ-UHFFFAOYSA-N
XLogP4.48
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 59484948
3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one
CID 67341812
1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67323319
5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
CID 67321707
1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871363
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171648
2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine
CID 70922899
3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile
CID 155039439
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
1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile
CID 155039428
3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile
CID 152920117
tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate
CID 58477509

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one?
The IUPAC name of 5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one (CID 67321509) is 5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one.
What is the SMILES notation for 5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one?
The canonical SMILES for 5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one is CN1CCC(COc2cnc(-c3cccc(Cc4n[nH]cc(-c5cc(F)cc(F)c5)c4=O)c3)nc2)CC1.
What is the InChIKey of 5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one?
The InChIKey is KDASEAZSAJGWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-35-7-5-18(6-8-35)17-37-24-14-31-28(32-15-24)20-4-2-3-19(9-20)10-26-27(36)25(16-33-34-26)21-11-22(29)13-23(30)12-21/h2-4,9,11-16,18H,5-8,10,17H2,1H3,(H,33,36).
What are the key properties of 5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one?
5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one has a molecular weight of 503.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one is sourced from PubChem (CID 67321509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).