6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C59H64BBrF6N8O9 — CID 167604974

IUPAC6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESC.CN1N=C(CC(=O)c2ccc(Cc3ccc(F)c(F)c3)cn2)CCC1=O.CN1N=C(N)CCC1=O.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(F)c(F)c2)cn1.Fc1ccc(CBr)cc1F
InChIInChI=1S/C19H17F2N3O2.C14H11F2NO2.C13H18BNO4.C7H5BrF2.C5H9N3O.CH4/c1-24-19(26)7-4-14(23-24)10-18(25)17-6-3-13(11-22-17)8-12-2-5-15(20)16(21)9-12;1-19-14(18)13-5-3-10(8-17-13)6-9-2-4-11(15)12(16)7-9;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;8-4-5-1-2-6(9)7(10)3-5;1-8-5(9)3-2-4(6)7-8;/h2-3,5-6,9,11H,4,7-8,10H2,1H3;2-5,7-8H,6H2,1H3;6-8H,1-5H3;1-3H,4H2;2-3H2,1H3,(H2,6,7);1H4
InChIKeyKGJSYSFJLJTUHP-UHFFFAOYSA-N
MW1233.91 g/mol
LogP10.04
Rot. Bonds11

About 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 167604974) has the molecular formula C59H64BBrF6N8O9 and a molecular weight of 1233.91 g/mol. Its IUPAC name is 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
PubChem CID167604974
Molecular FormulaC59H64BBrF6N8O9
Molecular Weight1233.91 g/mol
Exact Mass1232.40
IUPAC Name6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESC.CN1N=C(CC(=O)c2ccc(Cc3ccc(F)c(F)c3)cn2)CCC1=O.CN1N=C(N)CCC1=O.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(F)c(F)c2)cn1.Fc1ccc(CBr)cc1F
InChIInChI=1S/C19H17F2N3O2.C14H11F2NO2.C13H18BNO4.C7H5BrF2.C5H9N3O.CH4/c1-24-19(26)7-4-14(23-24)10-18(25)17-6-3-13(11-22-17)8-12-2-5-15(20)16(21)9-12;1-19-14(18)13-5-3-10(8-17-13)6-9-2-4-11(15)12(16)7-9;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;8-4-5-1-2-6(9)7(10)3-5;1-8-5(9)3-2-4(6)7-8;/h2-3,5-6,9,11H,4,7-8,10H2,1H3;2-5,7-8H,6H2,1H3;6-8H,1-5H3;1-3H,4H2;2-3H2,1H3,(H2,6,7);1H4
InChIKeyKGJSYSFJLJTUHP-UHFFFAOYSA-N
XLogP10.04
TPSA218.16 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.91
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate with MolForge

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Related Compounds

5-Amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 167579967
6-Amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate
CID 167632645
6-Amino-2-methyl-4,5-dihydropyridazin-3-one;2,6-dimethyl-4,5-dihydropyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-methylpropan-2-ol
CID 167639403

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The IUPAC name of 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 167604974) is 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is C.CN1N=C(CC(=O)c2ccc(Cc3ccc(F)c(F)c3)cn2)CCC1=O.CN1N=C(N)CCC1=O.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(F)c(F)c2)cn1.Fc1ccc(CBr)cc1F.
What is the InChIKey of 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The InChIKey is KGJSYSFJLJTUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2.C14H11F2NO2.C13H18BNO4.C7H5BrF2.C5H9N3O.CH4/c1-24-19(26)7-4-14(23-24)10-18(25)17-6-3-13(11-22-17)8-12-2-5-15(20)16(21)9-12;1-19-14(18)13-5-3-10(8-17-13)6-9-2-4-11(15)12(16)7-9;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;8-4-5-1-2-6(9)7(10)3-5;1-8-5(9)3-2-4(6)7-8;/h2-3,5-6,9,11H,4,7-8,10H2,1H3;2-5,7-8H,6H2,1H3;6-8H,1-5H3;1-3H,4H2;2-3H2,1H3,(H2,6,7);1H4.
What are the key properties of 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 1233.91 g/mol, XLogP of 10.04, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-4,5-dihydropyridazin-3-one;4-(bromomethyl)-1,2-difluorobenzene;6-[2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 167604974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).