lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C96H93ClF15LiN28O19 — CID 165091816

About lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 165091816) has the molecular formula C96H93ClF15LiN28O19 and a molecular weight of 2270.34 g/mol. Its IUPAC name is lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

• Compound Name: lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• PubChem CID: 165091816
• Molecular Formula: C96H93ClF15LiN28O19
• Molecular Weight: 2270.34 g/mol
• Exact Mass: 2268.68
• IUPAC Name: lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• SMILES: C1COCCN1.CCOC(=O)c1cc2c(Cl)ncnn2c1.CCOC(=O)c1cc2c(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ncnn2c1.C[C@@H](N)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(C(=O)N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(C(=O)N3CCOCC3)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(C(=O)[O-])cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.[Li+]
• InChI: InChI=1S/C20H19F3N6O4.C20H21F3N6O2.C18H16F3N5O4.C16H12F3N5O4.C9H8ClN3O2.C9H9F3N2O2.C4H9NO.Li/c1-12(13-6-15(20(21,22)23)9-16(7-13)29(31)32)26-18-17-8-14(10-28(17)25-11-24-18)19(30)27-2-4-33-5-3-27;1-12(13-6-15(20(21,22)23)9-16(24)7-13)27-18-17-8-14(10-29(17)26-11-25-18)19(30)28-2-4-31-5-3-28;1-3-30-17(27)12-6-15-16(22-9-23-25(15)8-12)24-10(2)11-4-13(18(19,20)21)7-14(5-11)26(28)29;1-8(9-2-11(16(17,18)19)5-12(3-9)24(27)28)22-14-13-4-10(15(25)26)6-23(13)21-7-20-14;1-2-15-9(14)6-3-7-8(10)11-5-12-13(7)4-6;1-5(13)6-2-7(9(10,11)12)4-8(3-6)14(15)16;1-3-6-4-2-5-1;/h6-12H,2-5H2,1H3,(H,24,25,26);6-12H,2-5,24H2,1H3,(H,25,26,27);4-10H,3H2,1-2H3,(H,22,23,24);2-8H,1H3,(H,25,26)(H,20,21,22);3-5H,2H2,1H3;2-5H,13H2,1H3;5H,1-4H2;/q;;;;;;;+1/p-1/t2*12-;10-;8-;;5-;;/m1111.1../s1
• InChIKey: WVKHZNBONTWCMA-GVZOCYCQSA-M
• XLogP: 13.28
• TPSA: 596.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 24
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2270.34
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

The IUPAC name of lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 165091816) is lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

What is the SMILES notation for lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

The canonical SMILES for lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is C1COCCN1.CCOC(=O)c1cc2c(Cl)ncnn2c1.CCOC(=O)c1cc2c(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ncnn2c1.C[C@@H](N)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(C(=O)N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(C(=O)N3CCOCC3)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(C(=O)[O-])cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.[Li+].

What is the InChIKey of lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

The InChIKey is WVKHZNBONTWCMA-GVZOCYCQSA-M. The full InChI is InChI=1S/C20H19F3N6O4.C20H21F3N6O2.C18H16F3N5O4.C16H12F3N5O4.C9H8ClN3O2.C9H9F3N2O2.C4H9NO.Li/c1-12(13-6-15(20(21,22)23)9-16(7-13)29(31)32)26-18-17-8-14(10-28(17)25-11-24-18)19(30)27-2-4-33-5-3-27;1-12(13-6-15(20(21,22)23)9-16(24)7-13)27-18-17-8-14(10-29(17)26-11-25-18)19(30)28-2-4-31-5-3-28;1-3-30-17(27)12-6-15-16(22-9-23-25(15)8-12)24-10(2)11-4-13(18(19,20)21)7-14(5-11)26(28)29;1-8(9-2-11(16(17,18)19)5-12(3-9)24(27)28)22-14-13-4-10(15(25)26)6-23(13)21-7-20-14;1-2-15-9(14)6-3-7-8(10)11-5-12-13(7)4-6;1-5(13)6-2-7(9(10,11)12)4-8(3-6)14(15)16;1-3-6-4-2-5-1;/h6-12H,2-5H2,1H3,(H,24,25,26);6-12H,2-5,24H2,1H3,(H,25,26,27);4-10H,3H2,1-2H3,(H,22,23,24);2-8H,1H3,(H,25,26)(H,20,21,22);3-5H,2H2,1H3;2-5H,13H2,1H3;5H,1-4H2;/q;;;;;;;+1/p-1/t2*12-;10-;8-;;5-;;/m1111.1../s1.

What are the key properties of lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 2270.34 g/mol, XLogP of 13.28, 24 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 165091816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).