methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate

C26H27F2N3O4 — CID 151942860

IUPACmethyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(C(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H27F2N3O4/c1-25(2,3)35-24(33)26(4,5)15-10-12-16(13-11-15)29-20-14-19(30-31-22(20)23(32)34-6)21-17(27)8-7-9-18(21)28/h7-14H,1-6H3,(H,29,30)
InChIKeyTVAPEKHFTHMPLV-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.57
Rot. Bonds6

About methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate

methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate (PubChem CID 151942860) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate
PubChem CID151942860
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Namemethyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(C(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H27F2N3O4/c1-25(2,3)35-24(33)26(4,5)15-10-12-16(13-11-15)29-20-14-19(30-31-22(20)23(32)34-6)21-17(27)8-7-9-18(21)28/h7-14H,1-6H3,(H,29,30)
InChIKeyTVAPEKHFTHMPLV-UHFFFAOYSA-N
XLogP5.57
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]amino]pyridazine-3-carboxylate
CID 150124894
Tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-2,3-dihydroindole-1-carboxylate
CID 150146070
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
Methyl 6-(2,6-difluorophenyl)-4-(4-ethoxyanilino)pyridazine-3-carboxylate
CID 150802057
Tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 150836168
Methyl 6-(2,6-difluorophenyl)-4-(4-methylsulfanylanilino)pyridazine-3-carboxylate
CID 151300901

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate (CID 151942860) is methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(C(C)(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate?
The InChIKey is TVAPEKHFTHMPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-25(2,3)35-24(33)26(4,5)15-10-12-16(13-11-15)29-20-14-19(30-31-22(20)23(32)34-6)21-17(27)8-7-9-18(21)28/h7-14H,1-6H3,(H,29,30).
What are the key properties of methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate?
methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate is sourced from PubChem (CID 151942860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).