5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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

C89H105BBr2F9N15O14 — CID 161131027

About 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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

5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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 (PubChem CID 161131027) has the molecular formula C89H105BBr2F9N15O14 and a molecular weight of 1950.51 g/mol. Its IUPAC name is 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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.

Molecular Properties

• Compound Name: 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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
• PubChem CID: 161131027
• Molecular Formula: C89H105BBr2F9N15O14
• Molecular Weight: 1950.51 g/mol
• Exact Mass: 1947.63
• IUPAC Name: 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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
• SMILES: CCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)NC4CCCCC4)cn3)ccc2C1=O.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.Nc1cnc(Br)cn1.O=C(Nc1cnc(Br)cn1)NC1CCCCC1.O=C(O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)NC4CCCCC4)cn3)ccc2C1=O
• InChI: InChI=1S/C27H31F3N4O4.C25H27F3N4O4.C22H28BF3O5.C11H15BrN4O.C4H4BrN3/c1-2-38-23(35)13-26(16-27(28,29)30)11-10-17-12-18(8-9-20(17)24(26)36)21-14-32-22(15-31-21)34-25(37)33-19-6-4-3-5-7-19;26-25(27,28)14-24(11-21(33)34)9-8-15-10-16(6-7-18(15)22(24)35)19-12-30-20(13-29-19)32-23(36)31-17-4-2-1-3-5-17;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;12-9-6-14-10(7-13-9)16-11(17)15-8-4-2-1-3-5-8;5-3-1-8-4(6)2-7-3/h8-9,12,14-15,19H,2-7,10-11,13,16H2,1H3,(H2,32,33,34,37);6-7,10,12-13,17H,1-5,8-9,11,14H2,(H,33,34)(H2,30,31,32,36);7-8,11H,6,9-10,12-13H2,1-5H3;6-8H,1-5H2,(H2,14,15,16,17);1-2H,(H2,6,8)
• InChIKey: UMEKWMOQOBMAOM-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 412.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1950.51
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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?

The IUPAC name of 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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 (CID 161131027) is 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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.

What is the SMILES notation for 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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?

The canonical SMILES for 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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 is CCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)NC4CCCCC4)cn3)ccc2C1=O.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.Nc1cnc(Br)cn1.O=C(Nc1cnc(Br)cn1)NC1CCCCC1.O=C(O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)NC4CCCCC4)cn3)ccc2C1=O.

What is the InChIKey of 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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?

The InChIKey is UMEKWMOQOBMAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4.C25H27F3N4O4.C22H28BF3O5.C11H15BrN4O.C4H4BrN3/c1-2-38-23(35)13-26(16-27(28,29)30)11-10-17-12-18(8-9-20(17)24(26)36)21-14-32-22(15-31-21)34-25(37)33-19-6-4-3-5-7-19;26-25(27,28)14-24(11-21(33)34)9-8-15-10-16(6-7-18(15)22(24)35)19-12-30-20(13-29-19)32-23(36)31-17-4-2-1-3-5-17;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;12-9-6-14-10(7-13-9)16-11(17)15-8-4-2-1-3-5-8;5-3-1-8-4(6)2-7-3/h8-9,12,14-15,19H,2-7,10-11,13,16H2,1H3,(H2,32,33,34,37);6-7,10,12-13,17H,1-5,8-9,11,14H2,(H,33,34)(H2,30,31,32,36);7-8,11H,6,9-10,12-13H2,1-5H3;6-8H,1-5H2,(H2,14,15,16,17);1-2H,(H2,6,8).

What are the key properties of 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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?

5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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 has a molecular weight of 1950.51 g/mol, XLogP of 18.28, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyrazin-2-amine;1-(5-bromopyrazin-2-yl)-3-cyclohexylurea;2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-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 is sourced from PubChem (CID 161131027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).