ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid

C93H96BBrF12N10O14 — CID 162247719

About ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid

ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 162247719) has the molecular formula C93H96BBrF12N10O14 and a molecular weight of 1896.54 g/mol. Its IUPAC name is ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

• Compound Name: ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
• PubChem CID: 162247719
• Molecular Formula: C93H96BBrF12N10O14
• Molecular Weight: 1896.54 g/mol
• Exact Mass: 1894.62
• IUPAC Name: ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
• SMILES: CC.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3ccc(Nc4ccc(C)nc4)nn3)ccc2C1=O.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.COC(=O)CC1(CC(F)(F)F)CCc2cc(-c3ccc(Br)nn3)ccc2C1=O.Cc1ccc(Nc2ccc(-c3ccc4c(c3)CCC(CC(=O)O)(CC(F)(F)F)C4=O)nn2)cn1
• InChI: InChI=1S/C26H25F3N4O3.C24H21F3N4O3.C22H28BF3O5.C19H16BrF3N2O3.C2H6/c1-3-36-23(34)13-25(15-26(27,28)29)11-10-17-12-18(5-7-20(17)24(25)35)21-8-9-22(33-32-21)31-19-6-4-16(2)30-14-19;1-14-2-4-17(12-28-14)29-20-7-6-19(30-31-20)16-3-5-18-15(10-16)8-9-23(22(18)34,11-21(32)33)13-24(25,26)27;1-6-29-17(27)12-21(13-22(24,25)26)10-9-14-11-15(7-8-16(14)18(21)28)23-30-19(2,3)20(4,5)31-23;1-28-16(26)9-18(10-19(21,22)23)7-6-11-8-12(2-3-13(11)17(18)27)14-4-5-15(20)25-24-14;1-2/h4-9,12,14H,3,10-11,13,15H2,1-2H3,(H,31,33);2-7,10,12H,8-9,11,13H2,1H3,(H,29,31)(H,32,33);7-8,11H,6,9-10,12-13H2,1-5H3;2-5,8H,6-7,9-10H2,1H3;1-2H3
• InChIKey: ZXOHTVIXMHUFGY-UHFFFAOYSA-N
• XLogP: 20.31
• TPSA: 330.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.54
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The IUPAC name of ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (CID 162247719) is ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.

What is the SMILES notation for ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The canonical SMILES for ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is CC.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3ccc(Nc4ccc(C)nc4)nn3)ccc2C1=O.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.COC(=O)CC1(CC(F)(F)F)CCc2cc(-c3ccc(Br)nn3)ccc2C1=O.Cc1ccc(Nc2ccc(-c3ccc4c(c3)CCC(CC(=O)O)(CC(F)(F)F)C4=O)nn2)cn1.

What is the InChIKey of ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The InChIKey is ZXOHTVIXMHUFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3.C24H21F3N4O3.C22H28BF3O5.C19H16BrF3N2O3.C2H6/c1-3-36-23(34)13-25(15-26(27,28)29)11-10-17-12-18(5-7-20(17)24(25)35)21-8-9-22(33-32-21)31-19-6-4-16(2)30-14-19;1-14-2-4-17(12-28-14)29-20-7-6-19(30-31-20)16-3-5-18-15(10-16)8-9-23(22(18)34,11-21(32)33)13-24(25,26)27;1-6-29-17(27)12-21(13-22(24,25)26)10-9-14-11-15(7-8-16(14)18(21)28)23-30-19(2,3)20(4,5)31-23;1-28-16(26)9-18(10-19(21,22)23)7-6-11-8-12(2-3-13(11)17(18)27)14-4-5-15(20)25-24-14;1-2/h4-9,12,14H,3,10-11,13,15H2,1-2H3,(H,31,33);2-7,10,12H,8-9,11,13H2,1H3,(H,29,31)(H,32,33);7-8,11H,6,9-10,12-13H2,1-5H3;2-5,8H,6-7,9-10H2,1H3;1-2H3.

What are the key properties of ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 1896.54 g/mol, XLogP of 20.31, 22 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;methyl 2-[6-(6-bromopyridazin-3-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;2-[6-[6-[(6-methyl-3-pyridinyl)amino]pyridazin-3-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 162247719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).