methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate

C23H20F3N3O3 — CID 152513989

IUPACmethyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(C2CCOCC2)c(F)c1
InChIInChI=1S/C23H20F3N3O3/c1-31-23(30)22-20(12-19(28-29-22)21-16(24)3-2-4-17(21)25)27-14-5-6-15(18(26)11-14)13-7-9-32-10-8-13/h2-6,11-13H,7-10H2,1H3,(H,27,28)
InChIKeyYGCKVMDDWSKQKY-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.99
Rot. Bonds5

About methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate

methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate (PubChem CID 152513989) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
PubChem CID152513989
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Namemethyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(C2CCOCC2)c(F)c1
InChIInChI=1S/C23H20F3N3O3/c1-31-23(30)22-20(12-19(28-29-22)21-16(24)3-2-4-17(21)25)27-14-5-6-15(18(26)11-14)13-7-9-32-10-8-13/h2-6,11-13H,7-10H2,1H3,(H,27,28)
InChIKeyYGCKVMDDWSKQKY-UHFFFAOYSA-N
XLogP4.99
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]cinnoline-3-carboxylate
CID 72130374
Ethyl 4-[benzyl(methyl)amino]cinnoline-3-carboxylate
CID 72130376
4-[2-(2,4,6-Trifluorophenyl)-acetylamino]-pyridazine-3-carboxylic acid ethyl ester
CID 68937298
Methyl 6-(2,6-difluorophenyl)-4-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridazine-3-carboxylate
CID 149830561
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylate
CID 149886557
4-[[3-Carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid
CID 149978591
Tert-butyl 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate
CID 149991070
Methyl 6-(2,6-difluorophenyl)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridazine-3-carboxylate
CID 150151503
Methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
CID 150436776
Methyl 4-amino-6-(2,6-difluorophenyl)pyridazine-3-carboxylate
CID 150713146
Methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate
CID 150777810
Tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate
CID 150780104

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate (CID 152513989) is methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(C2CCOCC2)c(F)c1.
What is the InChIKey of methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate?
The InChIKey is YGCKVMDDWSKQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-31-23(30)22-20(12-19(28-29-22)21-16(24)3-2-4-17(21)25)27-14-5-6-15(18(26)11-14)13-7-9-32-10-8-13/h2-6,11-13H,7-10H2,1H3,(H,27,28).
What are the key properties of methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate?
methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate has a molecular weight of 443.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate is sourced from PubChem (CID 152513989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).