[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid

C23H24F2N4O3 — CID 67419357

IUPAC[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid
SMILESCN(C)CCCN(C(=O)O)c1cccc(Cn2nc(-c3cccc(F)c3F)ccc2=O)c1
InChIInChI=1S/C23H24F2N4O3/c1-27(2)12-5-13-28(23(31)32)17-7-3-6-16(14-17)15-29-21(30)11-10-20(26-29)18-8-4-9-19(24)22(18)25/h3-4,6-11,14H,5,12-13,15H2,1-2H3,(H,31,32)
InChIKeyKINTWTCPCJBYIM-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.67
Rot. Bonds8

About [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid

[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid (PubChem CID 67419357) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid.

Molecular Properties

Compound Name[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid
PubChem CID67419357
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Name[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid
SMILESCN(C)CCCN(C(=O)O)c1cccc(Cn2nc(-c3cccc(F)c3F)ccc2=O)c1
InChIInChI=1S/C23H24F2N4O3/c1-27(2)12-5-13-28(23(31)32)17-7-3-6-16(14-17)15-29-21(30)11-10-20(26-29)18-8-4-9-19(24)22(18)25/h3-4,6-11,14H,5,12-13,15H2,1-2H3,(H,31,32)
InChIKeyKINTWTCPCJBYIM-UHFFFAOYSA-N
XLogP3.67
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid with MolForge

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Related Compounds

3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67419621
3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67420556
[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid
CID 67420778
3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 67492171
[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
CID 67420530
3-(dimethylamino)propyl 2-[3-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 158499857
4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849659
[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(3-morpholin-4-ylpropyl)carbamic acid
CID 67420420
N-[2-(dimethylamino)ethyl]-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 25173623
1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea
CID 59849767
3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate
CID 159652887
3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 159553230

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid?
The IUPAC name of [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid (CID 67419357) is [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid.
What is the SMILES notation for [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid?
The canonical SMILES for [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid is CN(C)CCCN(C(=O)O)c1cccc(Cn2nc(-c3cccc(F)c3F)ccc2=O)c1.
What is the InChIKey of [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid?
The InChIKey is KINTWTCPCJBYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-27(2)12-5-13-28(23(31)32)17-7-3-6-16(14-17)15-29-21(30)11-10-20(26-29)18-8-4-9-19(24)22(18)25/h3-4,6-11,14H,5,12-13,15H2,1-2H3,(H,31,32).
What are the key properties of [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid?
[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid has a molecular weight of 442.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid is sourced from PubChem (CID 67419357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).