2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C79H72Cl3F15N28O14 — CID 167608003

About 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 167608003) has the molecular formula C79H72Cl3F15N28O14 and a molecular weight of 2028.96 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167608003
• Molecular Formula: C79H72Cl3F15N28O14
• Molecular Weight: 2028.96 g/mol
• Exact Mass: 2026.46
• IUPAC Name: 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: CO.Clc1nc(Cl)c2cccn2n1.FC(F)(F)Oc1ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc1.Nc1ccc(OC(F)(F)F)cc1.Nc1cn(-c2ccc(OC(F)(F)F)cc2)cn1.O=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)cc2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(OC(F)(F)F)cc3)cn2)c2cccn2n1.[H][H]
• InChI: InChI=1S/C21H20F3N7O2.C16H10ClF3N6O.C10H6F3N3O3.C10H8F3N3O.C7H6F3NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c22-21(23,24)33-16-7-5-14(6-8-16)29-11-18(25-13-29)26-19-17-4-2-10-31(17)28-20(27-19)30-9-1-3-15(30)12-32;17-15-23-14(12-2-1-7-26(12)24-15)22-13-8-25(9-21-13)10-3-5-11(6-4-10)27-16(18,19)20;11-10(12,13)19-8-3-1-7(2-4-8)15-5-9(14-6-15)16(17)18;11-10(12,13)17-8-3-1-7(2-4-8)16-5-9(14)15-6-16;8-7(9,10)12-6-3-1-5(11)2-4-6;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;/h2,4-8,10-11,13,15,32H,1,3,9,12H2,(H,26,27,28);1-9H,(H,22,23,24);1-6H;1-6H,14H2;1-4H,11H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t15-;;;;;;5-;;;/m0.....0.../s1
• InChIKey: KQMSBXVRWRSTHF-YUILPQKQSA-N
• XLogP: 16.38
• TPSA: 507.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.96
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 167608003) is 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is CO.Clc1nc(Cl)c2cccn2n1.FC(F)(F)Oc1ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc1.Nc1ccc(OC(F)(F)F)cc1.Nc1cn(-c2ccc(OC(F)(F)F)cc2)cn1.O=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)cc2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(OC(F)(F)F)cc3)cn2)c2cccn2n1.[H][H].

What is the InChIKey of 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is KQMSBXVRWRSTHF-YUILPQKQSA-N. The full InChI is InChI=1S/C21H20F3N7O2.C16H10ClF3N6O.C10H6F3N3O3.C10H8F3N3O.C7H6F3NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c22-21(23,24)33-16-7-5-14(6-8-16)29-11-18(25-13-29)26-19-17-4-2-10-31(17)28-20(27-19)30-9-1-3-15(30)12-32;17-15-23-14(12-2-1-7-26(12)24-15)22-13-8-25(9-21-13)10-3-5-11(6-4-10)27-16(18,19)20;11-10(12,13)19-8-3-1-7(2-4-8)15-5-9(14-6-15)16(17)18;11-10(12,13)17-8-3-1-7(2-4-8)16-5-9(14)15-6-16;8-7(9,10)12-6-3-1-5(11)2-4-6;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;/h2,4-8,10-11,13,15,32H,1,3,9,12H2,(H,26,27,28);1-9H,(H,22,23,24);1-6H;1-6H,14H2;1-4H,11H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t15-;;;;;;5-;;;/m0.....0.../s1.

What are the key properties of 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 2028.96 g/mol, XLogP of 16.38, 19 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole;[(2S)-pyrrolidin-2-yl]methanol;4-(trifluoromethoxy)aniline;1-[4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167608003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).