acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol

C69H68Cl2F3N23O10 — CID 167594603

About acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol

acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167594603) has the molecular formula C69H68Cl2F3N23O10 and a molecular weight of 1507.35 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167594603
• Molecular Formula: C69H68Cl2F3N23O10
• Molecular Weight: 1507.35 g/mol
• Exact Mass: 1505.48
• IUPAC Name: acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: CC(=O)OC(=O)C(F)(F)F.COc1cc(C#N)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.COc1cc(C(N)=O)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.COc1cc(O)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.OC[C@@H]1CCCN1.c1ccncc1
• InChI: InChI=1S/C21H23N7O3.C17H14ClN7O2.C17H12ClN7O.C5H11NO.C5H5N.C4H3F3O3/c1-31-17-9-15(8-16(30)10-17)26-11-19(22-13-26)23-20-18-5-3-7-28(18)25-21(24-20)27-6-2-4-14(27)12-29;1-27-12-6-10(15(19)26)5-11(7-12)24-8-14(20-9-24)21-16-13-3-2-4-25(13)23-17(18)22-16;1-26-13-6-11(8-19)5-12(7-13)24-9-15(20-10-24)21-16-14-3-2-4-25(14)23-17(18)22-16;7-4-5-2-1-3-6-5;1-2-4-6-5-3-1;1-2(8)10-3(9)4(5,6)7/h3,5,7-11,13-14,29-30H,2,4,6,12H2,1H3,(H,23,24,25);2-9H,1H3,(H2,19,26)(H,21,22,23);2-7,9-10H,1H3,(H,21,22,23);5-7H,1-4H2;1-5H;1H3/t14-;;;5-;;/m0..0../s1
• InChIKey: IWRROGSTZWKXLP-DGFKGOGSSA-N
• XLogP: 9.40
• TPSA: 406.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1507.35
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol?

The IUPAC name of acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol (CID 167594603) is acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol?

The canonical SMILES for acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol is CC(=O)OC(=O)C(F)(F)F.COc1cc(C#N)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.COc1cc(C(N)=O)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.COc1cc(O)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.OC[C@@H]1CCCN1.c1ccncc1.

What is the InChIKey of acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol?

The InChIKey is IWRROGSTZWKXLP-DGFKGOGSSA-N. The full InChI is InChI=1S/C21H23N7O3.C17H14ClN7O2.C17H12ClN7O.C5H11NO.C5H5N.C4H3F3O3/c1-31-17-9-15(8-16(30)10-17)26-11-19(22-13-26)23-20-18-5-3-7-28(18)25-21(24-20)27-6-2-4-14(27)12-29;1-27-12-6-10(15(19)26)5-11(7-12)24-8-14(20-9-24)21-16-13-3-2-4-25(13)23-17(18)22-16;1-26-13-6-11(8-19)5-12(7-13)24-9-15(20-10-24)21-16-14-3-2-4-25(14)23-17(18)22-16;7-4-5-2-1-3-6-5;1-2-4-6-5-3-1;1-2(8)10-3(9)4(5,6)7/h3,5,7-11,13-14,29-30H,2,4,6,12H2,1H3,(H,23,24,25);2-9H,1H3,(H2,19,26)(H,21,22,23);2-7,9-10H,1H3,(H,21,22,23);5-7H,1-4H2;1-5H;1H3/t14-;;;5-;;/m0..0../s1.

What are the key properties of acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol?

acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1507.35 g/mol, XLogP of 9.40, 16 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167594603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).