4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol

C89H76BrCl3F5N31O6 — CID 167600399

About 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol

4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167600399) has the molecular formula C89H76BrCl3F5N31O6 and a molecular weight of 1957.05 g/mol. Its IUPAC name is 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167600399
• Molecular Formula: C89H76BrCl3F5N31O6
• Molecular Weight: 1957.05 g/mol
• Exact Mass: 1953.48
• IUPAC Name: 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: C.Clc1nc(Cl)c2cccn2n1.Fc1cccc2c(-n3cnc(Nc4nc(Cl)nn5cccc45)c3)ccnc12.Fc1cccc2c(Br)ccnc12.Nc1cn(-c2ccnc3c(F)cccc23)cn1.O=[N+]([O-])c1cn(-c2ccnc3c(F)cccc23)cn1.O=[N+]([O-])c1cnc[nH]1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccnc4c(F)cccc34)cn2)c2cccn2n1.[H][H]
• InChI: InChI=1S/C23H21FN8O.C18H11ClFN7.C12H7FN4O2.C12H9FN4.C9H5BrFN.C6H3Cl2N3.C5H11NO.C3H3N3O2.CH4.H2/c24-17-6-1-5-16-18(8-9-25-21(16)17)30-12-20(26-14-30)27-22-19-7-3-11-32(19)29-23(28-22)31-10-2-4-15(31)13-33;19-18-24-17(14-5-2-8-27(14)25-18)23-15-9-26(10-22-15)13-6-7-21-16-11(13)3-1-4-12(16)20;13-9-3-1-2-8-10(4-5-14-12(8)9)16-6-11(15-7-16)17(18)19;13-9-3-1-2-8-10(4-5-15-12(8)9)17-6-11(14)16-7-17;10-7-4-5-12-9-6(7)2-1-3-8(9)11;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;7-6(8)3-1-4-2-5-3;;/h1,3,5-9,11-12,14-15,33H,2,4,10,13H2,(H,27,28,29);1-10H,(H,23,24,25);1-7H;1-7H,14H2;1-5H;1-3H;5-7H,1-4H2;1-2H,(H,4,5);1H4;1H/t15-;;;;;;5-;;;/m0.....0.../s1
• InChIKey: JQMLNDCQPHIKHM-YUILPQKQSA-N
• XLogP: 18.02
• TPSA: 447.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 13
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1957.05
LogP ≤ 5	18.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol?

The IUPAC name of 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol (CID 167600399) is 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol?

The canonical SMILES for 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol is C.Clc1nc(Cl)c2cccn2n1.Fc1cccc2c(-n3cnc(Nc4nc(Cl)nn5cccc45)c3)ccnc12.Fc1cccc2c(Br)ccnc12.Nc1cn(-c2ccnc3c(F)cccc23)cn1.O=[N+]([O-])c1cn(-c2ccnc3c(F)cccc23)cn1.O=[N+]([O-])c1cnc[nH]1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccnc4c(F)cccc34)cn2)c2cccn2n1.[H][H].

What is the InChIKey of 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol?

The InChIKey is JQMLNDCQPHIKHM-YUILPQKQSA-N. The full InChI is InChI=1S/C23H21FN8O.C18H11ClFN7.C12H7FN4O2.C12H9FN4.C9H5BrFN.C6H3Cl2N3.C5H11NO.C3H3N3O2.CH4.H2/c24-17-6-1-5-16-18(8-9-25-21(16)17)30-12-20(26-14-30)27-22-19-7-3-11-32(19)29-23(28-22)31-10-2-4-15(31)13-33;19-18-24-17(14-5-2-8-27(14)25-18)23-15-9-26(10-22-15)13-6-7-21-16-11(13)3-1-4-12(16)20;13-9-3-1-2-8-10(4-5-14-12(8)9)16-6-11(15-7-16)17(18)19;13-9-3-1-2-8-10(4-5-15-12(8)9)17-6-11(14)16-7-17;10-7-4-5-12-9-6(7)2-1-3-8(9)11;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;7-6(8)3-1-4-2-5-3;;/h1,3,5-9,11-12,14-15,33H,2,4,10,13H2,(H,27,28,29);1-10H,(H,23,24,25);1-7H;1-7H,14H2;1-5H;1-3H;5-7H,1-4H2;1-2H,(H,4,5);1H4;1H/t15-;;;;;;5-;;;/m0.....0.../s1.

What are the key properties of 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol?

4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1957.05 g/mol, XLogP of 18.02, 13 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-8-fluoroquinoline;2-chloro-N-[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;8-fluoro-4-(4-nitroimidazol-1-yl)quinoline;1-(8-fluoroquinolin-4-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methane;molecular hydrogen;5-nitro-1H-imidazole;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167600399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).