1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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

C111H105BBrF20N13O18 — CID 160916981

About 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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

1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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 160916981) has the molecular formula C111H105BBrF20N13O18 and a molecular weight of 2379.81 g/mol. Its IUPAC name is 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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: 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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: 160916981
• Molecular Formula: C111H105BBrF20N13O18
• Molecular Weight: 2379.81 g/mol
• Exact Mass: 2377.67
• IUPAC Name: 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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: CC.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(C)ccc2C1=O.O=C(Nc1ccc(F)c(F)c1)Nc1cnc(Br)cn1.O=C(O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O.O=C=Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C27H23F5N4O4.C25H19F5N4O4.C22H28BF3O5.C17H19F3O3.C11H7BrF2N4O.C7H3F2NO.C2H6/c1-2-40-23(37)11-26(14-27(30,31)32)8-7-15-9-16(3-5-18(15)24(26)38)21-12-34-22(13-33-21)36-25(39)35-17-4-6-19(28)20(29)10-17;26-17-4-2-15(8-18(17)27)33-23(38)34-20-11-31-19(10-32-20)14-1-3-16-13(7-14)5-6-24(22(16)37,9-21(35)36)12-25(28,29)30;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;1-3-23-14(21)9-16(10-17(18,19)20)7-6-12-8-11(2)4-5-13(12)15(16)22;12-9-4-16-10(5-15-9)18-11(19)17-6-1-2-7(13)8(14)3-6;8-6-2-1-5(10-4-11)3-7(6)9;1-2/h3-6,9-10,12-13H,2,7-8,11,14H2,1H3,(H2,34,35,36,39);1-4,7-8,10-11H,5-6,9,12H2,(H,35,36)(H2,32,33,34,38);7-8,11H,6,9-10,12-13H2,1-5H3;4-5,8H,3,6-7,9-10H2,1-2H3;1-5H,(H2,16,17,18,19);1-3H;1-2H3
• InChIKey: SRNLGOVCKQQQPB-UHFFFAOYSA-N
• XLogP: 25.84
• TPSA: 433.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2379.81
LogP ≤ 5	25.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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 160916981) is 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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 CC.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.CCOC(=O)CC1(CC(F)(F)F)CCc2cc(C)ccc2C1=O.O=C(Nc1ccc(F)c(F)c1)Nc1cnc(Br)cn1.O=C(O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O.O=C=Nc1ccc(F)c(F)c1.

What is the InChIKey of 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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 SRNLGOVCKQQQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O4.C25H19F5N4O4.C22H28BF3O5.C17H19F3O3.C11H7BrF2N4O.C7H3F2NO.C2H6/c1-2-40-23(37)11-26(14-27(30,31)32)8-7-15-9-16(3-5-18(15)24(26)38)21-12-34-22(13-33-21)36-25(39)35-17-4-6-19(28)20(29)10-17;26-17-4-2-15(8-18(17)27)33-23(38)34-20-11-31-19(10-32-20)14-1-3-16-13(7-14)5-6-24(22(16)37,9-21(35)36)12-25(28,29)30;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;1-3-23-14(21)9-16(10-17(18,19)20)7-6-12-8-11(2)4-5-13(12)15(16)22;12-9-4-16-10(5-15-9)18-11(19)17-6-1-2-7(13)8(14)3-6;8-6-2-1-5(10-4-11)3-7(6)9;1-2/h3-6,9-10,12-13H,2,7-8,11,14H2,1H3,(H2,34,35,36,39);1-4,7-8,10-11H,5-6,9,12H2,(H,35,36)(H2,32,33,34,38);7-8,11H,6,9-10,12-13H2,1-5H3;4-5,8H,3,6-7,9-10H2,1-2H3;1-5H,(H2,16,17,18,19);1-3H;1-2H3.

What are the key properties of 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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?

1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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 2379.81 g/mol, XLogP of 25.84, 25 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromopyrazin-2-yl)-3-(3,4-difluorophenyl)urea;1,2-difluoro-4-isocyanatobenzene;2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid;ethane;ethyl 2-[6-[5-[(3,4-difluorophenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate;ethyl 2-[6-methyl-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 160916981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).