1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea

C23H25F2N5O2 — CID 59849767

IUPAC1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea
SMILESCN(C)CCCNC(=O)Nc1cccc(Cn2nc(-c3ccc(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C23H25F2N5O2/c1-29(2)12-4-11-26-23(32)27-18-6-3-5-16(13-18)15-30-22(31)10-9-21(28-30)17-7-8-19(24)20(25)14-17/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H2,26,27,32)
InChIKeyLGLMKUKMOKVJAX-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.31
Rot. Bonds8

About 1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea

1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea (PubChem CID 59849767) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea.

Molecular Properties

Compound Name1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea
PubChem CID59849767
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea
SMILESCN(C)CCCNC(=O)Nc1cccc(Cn2nc(-c3ccc(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C23H25F2N5O2/c1-29(2)12-4-11-26-23(32)27-18-6-3-5-16(13-18)15-30-22(31)10-9-21(28-30)17-7-8-19(24)20(25)14-17/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H2,26,27,32)
InChIKeyLGLMKUKMOKVJAX-UHFFFAOYSA-N
XLogP3.31
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea?
The IUPAC name of 1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea (CID 59849767) is 1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea.
What is the SMILES notation for 1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea?
The canonical SMILES for 1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea is CN(C)CCCNC(=O)Nc1cccc(Cn2nc(-c3ccc(F)c(F)c3)ccc2=O)c1.
What is the InChIKey of 1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea?
The InChIKey is LGLMKUKMOKVJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-29(2)12-4-11-26-23(32)27-18-6-3-5-16(13-18)15-30-22(31)10-9-21(28-30)17-7-8-19(24)20(25)14-17/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H2,26,27,32).
What are the key properties of 1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea?
1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea has a molecular weight of 441.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea is sourced from PubChem (CID 59849767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).