acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C94H105BBr2ClF8N19O8 — CID 159300355

About acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 159300355) has the molecular formula C94H105BBr2ClF8N19O8 and a molecular weight of 1987.06 g/mol. Its IUPAC name is acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

• Compound Name: acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• PubChem CID: 159300355
• Molecular Formula: C94H105BBr2ClF8N19O8
• Molecular Weight: 1987.06 g/mol
• Exact Mass: 1983.64
• IUPAC Name: acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• SMILES: C/C(=N\C1CC1)Nc1c(F)cc(Br)cc1F.CC(=O)NC1CC1.CC(=O)OC(C)=O.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C1CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)ncc3F)cc2n1C1CC1.Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C1CC1.Cc1nc2c(F)cc(Br)cc2n1C1CC1.NC1CC1
• InChI: InChI=1S/C28H29F2N7O2.C17H22BFN2O2.C15H11ClF2N4.C11H11BrF2N2.C11H10BrFN2.C5H9NO.C4H6O3.C3H7N/c1-15-32-25-19(29)11-17(12-22(25)37(15)18-6-7-18)24-20(30)13-31-26(35-24)34-23-8-5-16-14-36(10-9-21(16)33-23)27(38)39-28(2,3)4;1-10-20-15-13(19)8-11(9-14(15)21(10)12-6-7-12)18-22-16(2,3)17(4,5)23-18;1-7-20-14-10(17)4-8(5-12(14)22(7)9-2-3-9)13-11(18)6-19-15(16)21-13;1-6(15-8-2-3-8)16-11-9(13)4-7(12)5-10(11)14;1-6-14-11-9(13)4-7(12)5-10(11)15(6)8-2-3-8;1-4(7)6-5-2-3-5;1-3(5)7-4(2)6;4-3-1-2-3/h5,8,11-13,18H,6-7,9-10,14H2,1-4H3,(H,31,33,34,35);8-9,12H,6-7H2,1-5H3;4-6,9H,2-3H2,1H3;4-5,8H,2-3H2,1H3,(H,15,16);4-5,8H,2-3H2,1H3;5H,2-3H2,1H3,(H,6,7);1-2H3;3H,1-2,4H2
• InChIKey: LBGFJSGQXZVKCP-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 318.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.06
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The IUPAC name of acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 159300355) is acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

What is the SMILES notation for acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The canonical SMILES for acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is C/C(=N\C1CC1)Nc1c(F)cc(Br)cc1F.CC(=O)NC1CC1.CC(=O)OC(C)=O.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C1CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)ncc3F)cc2n1C1CC1.Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C1CC1.Cc1nc2c(F)cc(Br)cc2n1C1CC1.NC1CC1.

What is the InChIKey of acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The InChIKey is LBGFJSGQXZVKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2.C17H22BFN2O2.C15H11ClF2N4.C11H11BrF2N2.C11H10BrFN2.C5H9NO.C4H6O3.C3H7N/c1-15-32-25-19(29)11-17(12-22(25)37(15)18-6-7-18)24-20(30)13-31-26(35-24)34-23-8-5-16-14-36(10-9-21(16)33-23)27(38)39-28(2,3)4;1-10-20-15-13(19)8-11(9-14(15)21(10)12-6-7-12)18-22-16(2,3)17(4,5)23-18;1-7-20-14-10(17)4-8(5-12(14)22(7)9-2-3-9)13-11(18)6-19-15(16)21-13;1-6(15-8-2-3-8)16-11-9(13)4-7(12)5-10(11)14;1-6-14-11-9(13)4-7(12)5-10(11)15(6)8-2-3-8;1-4(7)6-5-2-3-5;1-3(5)7-4(2)6;4-3-1-2-3/h5,8,11-13,18H,6-7,9-10,14H2,1-4H3,(H,31,33,34,35);8-9,12H,6-7H2,1-5H3;4-6,9H,2-3H2,1H3;4-5,8H,2-3H2,1H3,(H,15,16);4-5,8H,2-3H2,1H3;5H,2-3H2,1H3,(H,6,7);1-2H3;3H,1-2,4H2.

What are the key properties of acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 1987.06 g/mol, XLogP of 20.82, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;N-(4-bromo-2,6-difluorophenyl)-N'-cyclopropylethanimidamide;tert-butyl 2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 159300355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).