3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate

C102H130B3Br2F6N13O20S — CID 157313183

IUPAC3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESC1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(C)nn3)ccn12)N1CCCCC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc2c(-c3ccc(C)nn3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.Cc1ccc(Br)nn1.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H30N4O2.C20H26BNO5.C19H19N3O3.C14H14BrNO3.C12H24B2O4.C5H5BrN2.C4H10N2.C3H2F6O3S/c1-16(2)31-25(30)21-15-23-20(22-10-9-17(3)26-27-22)11-14-29(23)24(18(21)4)19(5)28-12-7-6-8-13-28;1-8-25-18(24)14-11-16-15(21-26-19(4,5)20(6,7)27-21)9-10-22(16)17(12(14)2)13(3)23;1-5-25-19(24)15-10-17-14(16-7-6-11(2)20-21-16)8-9-22(17)18(12(15)3)13(4)23;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4-2-3-5(6)8-7-4;1-2-6-4-3-5-1;4-2(5,6)1-12-13(10,11)3(7,8)9/h9-11,14-16H,5-8,12-13H2,1-4H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;5-7H,4H2,1-3H3;1-8H3;2-3H,1H3;5-6H,1-4H2;1H2
InChIKeyBDGVIUQHGHNSEF-UHFFFAOYSA-N
MW2196.53 g/mol
LogP19.13
Rot. Bonds19

About 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate

3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 157313183) has the molecular formula C102H130B3Br2F6N13O20S and a molecular weight of 2196.53 g/mol. Its IUPAC name is 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate
PubChem CID157313183
Molecular FormulaC102H130B3Br2F6N13O20S
Molecular Weight2196.53 g/mol
Exact Mass2193.78
IUPAC Name3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESC1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(C)nn3)ccn12)N1CCCCC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc2c(-c3ccc(C)nn3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.Cc1ccc(Br)nn1.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H30N4O2.C20H26BNO5.C19H19N3O3.C14H14BrNO3.C12H24B2O4.C5H5BrN2.C4H10N2.C3H2F6O3S/c1-16(2)31-25(30)21-15-23-20(22-10-9-17(3)26-27-22)11-14-29(23)24(18(21)4)19(5)28-12-7-6-8-13-28;1-8-25-18(24)14-11-16-15(21-26-19(4,5)20(6,7)27-21)9-10-22(16)17(12(14)2)13(3)23;1-5-25-19(24)15-10-17-14(16-7-6-11(2)20-21-16)8-9-22(17)18(12(15)3)13(4)23;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4-2-3-5(6)8-7-4;1-2-6-4-3-5-1;4-2(5,6)1-12-13(10,11)3(7,8)9/h9-11,14-16H,5-8,12-13H2,1-4H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;5-7H,4H2,1-3H3;1-8H3;2-3H,1H3;5-6H,1-4H2;1H2
InChIKeyBDGVIUQHGHNSEF-UHFFFAOYSA-N
XLogP19.13
TPSA377.44 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds19
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002196.53
LogP ≤ 519.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate with MolForge

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Related Compounds

CID 157414757
CID 157414757
CID 157972272
CID 157972272
CID 158135100
CID 158135100
sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide
CID 158701791
CID 158871592
CID 158871592
CID 159492819
CID 159492819
Ethyl 5-acetyl-6-methyl-2-(2-methylpyrazol-3-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate
CID 160111278
CID 160530279
CID 160530279
CID 161790226
CID 161790226
CID 158335378
CID 158335378
CID 158616828
CID 158616828
CID 158784554
CID 158784554

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The IUPAC name of 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 157313183) is 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The canonical SMILES for 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate is C1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(C)nn3)ccn12)N1CCCCC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc2c(-c3ccc(C)nn3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.Cc1ccc(Br)nn1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The InChIKey is BDGVIUQHGHNSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.C20H26BNO5.C19H19N3O3.C14H14BrNO3.C12H24B2O4.C5H5BrN2.C4H10N2.C3H2F6O3S/c1-16(2)31-25(30)21-15-23-20(22-10-9-17(3)26-27-22)11-14-29(23)24(18(21)4)19(5)28-12-7-6-8-13-28;1-8-25-18(24)14-11-16-15(21-26-19(4,5)20(6,7)27-21)9-10-22(16)17(12(14)2)13(3)23;1-5-25-19(24)15-10-17-14(16-7-6-11(2)20-21-16)8-9-22(17)18(12(15)3)13(4)23;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4-2-3-5(6)8-7-4;1-2-6-4-3-5-1;4-2(5,6)1-12-13(10,11)3(7,8)9/h9-11,14-16H,5-8,12-13H2,1-4H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;5-7H,4H2,1-3H3;1-8H3;2-3H,1H3;5-6H,1-4H2;1H2.
What are the key properties of 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 2196.53 g/mol, XLogP of 19.13, 19 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methylpyridazine;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(6-methylpyridazin-3-yl)indolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carboxylate;piperazine;propan-2-yl 6-methyl-1-(6-methylpyridazin-3-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 157313183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).