[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid

C24H24F2N4O4 — CID 67420778

IUPAC[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid
SMILESO=C(O)N(CCN1CCOCC1)c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C24H24F2N4O4/c25-19-13-18(14-20(26)15-19)22-4-5-23(31)30(27-22)16-17-2-1-3-21(12-17)29(24(32)33)7-6-28-8-10-34-11-9-28/h1-5,12-15H,6-11,16H2,(H,32,33)
InChIKeyVYKWXBKDCAACCO-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.05
Rot. Bonds7

About [3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid

[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid (PubChem CID 67420778) has the molecular formula C24H24F2N4O4 and a molecular weight of 470.48 g/mol. Its IUPAC name is [3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid.

Molecular Properties

Compound Name[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid
PubChem CID67420778
Molecular FormulaC24H24F2N4O4
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Name[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid
SMILESO=C(O)N(CCN1CCOCC1)c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C24H24F2N4O4/c25-19-13-18(14-20(26)15-19)22-4-5-23(31)30(27-22)16-17-2-1-3-21(12-17)29(24(32)33)7-6-28-8-10-34-11-9-28/h1-5,12-15H,6-11,16H2,(H,32,33)
InChIKeyVYKWXBKDCAACCO-UHFFFAOYSA-N
XLogP3.05
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(3-morpholin-4-ylpropyl)carbamic acid
CID 67420420
3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67419621
3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)benzamide
CID 59534499
[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid
CID 70871584
[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
CID 67420530
[4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid
CID 67419377
[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid
CID 67419357
[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
CID 59484841
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 91259873
6-(3,5-difluorophenyl)-2-[[3-(1H-pyrrol-2-yl)phenyl]methyl]pyridazin-3-one
CID 141268505
6-(3,5-difluorophenyl)-2-[[3-(4H-triazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 159657919

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid?
The IUPAC name of [3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid (CID 67420778) is [3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid.
What is the SMILES notation for [3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid?
The canonical SMILES for [3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid is O=C(O)N(CCN1CCOCC1)c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of [3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid?
The InChIKey is VYKWXBKDCAACCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O4/c25-19-13-18(14-20(26)15-19)22-4-5-23(31)30(27-22)16-17-2-1-3-21(12-17)29(24(32)33)7-6-28-8-10-34-11-9-28/h1-5,12-15H,6-11,16H2,(H,32,33).
What are the key properties of [3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid?
[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid has a molecular weight of 470.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid is sourced from PubChem (CID 67420778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).