2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C74H80BClF6N10O8S2 — CID 158556901

About 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 158556901) has the molecular formula C74H80BClF6N10O8S2 and a molecular weight of 1461.90 g/mol. Its IUPAC name is 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

• Compound Name: 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• PubChem CID: 158556901
• Molecular Formula: C74H80BClF6N10O8S2
• Molecular Weight: 1461.90 g/mol
• Exact Mass: 1460.53
• IUPAC Name: 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4CC(CC(=O)c5cn(C)cn5)CC(C)(C)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cc(F)c32)cc1.Cn1cnc(C(=O)CC2CC(Cc3nc(Cl)ncc3F)CC(C)(C)C2)c1
• InChI: InChI=1S/C34H34F3N5O3S.C21H22BF2NO4S.C19H24ClFN4O/c1-20-5-7-24(8-6-20)46(44,45)42-17-26(25-12-23(35)13-27(36)32(25)42)33-38-16-28(37)29(40-33)10-21-9-22(15-34(2,3)14-21)11-31(43)30-18-41(4)19-39-30;1-13-6-8-15(9-7-13)30(26,27)25-12-17(16-10-14(23)11-18(24)19(16)25)22-28-20(2,3)21(4,5)29-22;1-19(2)7-12(5-15-14(21)9-22-18(20)24-15)4-13(8-19)6-17(26)16-10-25(3)11-23-16/h5-8,12-13,16-19,21-22H,9-11,14-15H2,1-4H3;6-12H,1-5H3;9-13H,4-8H2,1-3H3
• InChIKey: HQKFTNHRJSBXHZ-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 217.94 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.90
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The IUPAC name of 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 158556901) is 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

What is the SMILES notation for 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The canonical SMILES for 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4CC(CC(=O)c5cn(C)cn5)CC(C)(C)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cc(F)c32)cc1.Cn1cnc(C(=O)CC2CC(Cc3nc(Cl)ncc3F)CC(C)(C)C2)c1.

What is the InChIKey of 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The InChIKey is HQKFTNHRJSBXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O3S.C21H22BF2NO4S.C19H24ClFN4O/c1-20-5-7-24(8-6-20)46(44,45)42-17-26(25-12-23(35)13-27(36)32(25)42)33-38-16-28(37)29(40-33)10-21-9-22(15-34(2,3)14-21)11-31(43)30-18-41(4)19-39-30;1-13-6-8-15(9-7-13)30(26,27)25-12-17(16-10-14(23)11-18(24)19(16)25)22-28-20(2,3)21(4,5)29-22;1-19(2)7-12(5-15-14(21)9-22-18(20)24-15)4-13(8-19)6-17(26)16-10-25(3)11-23-16/h5-8,12-13,16-19,21-22H,9-11,14-15H2,1-4H3;6-12H,1-5H3;9-13H,4-8H2,1-3H3.

What are the key properties of 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 1461.90 g/mol, XLogP of 15.08, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 158556901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).