2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C22H21F2N3O3 — CID 53308322

IUPAC2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C22H21F2N3O3/c1-14(2)13-30-22(29)25-18-5-3-4-15(8-18)9-20-21(28)6-7-27(26-20)19-11-16(23)10-17(24)12-19/h3-8,10-12,14H,9,13H2,1-2H3,(H,25,29)
InChIKeyDHXCGLFSNNFLNF-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.31
Rot. Bonds6

About 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 53308322) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID53308322
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C22H21F2N3O3/c1-14(2)13-30-22(29)25-18-5-3-4-15(8-18)9-20-21(28)6-7-27(26-20)19-11-16(23)10-17(24)12-19/h3-8,10-12,14H,9,13H2,1-2H3,(H,25,29)
InChIKeyDHXCGLFSNNFLNF-UHFFFAOYSA-N
XLogP4.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 53308322) is 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is CC(C)COC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is DHXCGLFSNNFLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-14(2)13-30-22(29)25-18-5-3-4-15(8-18)9-20-21(28)6-7-27(26-20)19-11-16(23)10-17(24)12-19/h3-8,10-12,14H,9,13H2,1-2H3,(H,25,29).
What are the key properties of 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 413.42 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 53308322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).