4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C72H67F6IN22O6 — CID 159864807

About 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 159864807) has the molecular formula C72H67F6IN22O6 and a molecular weight of 1577.37 g/mol. Its IUPAC name is 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
• PubChem CID: 159864807
• Molecular Formula: C72H67F6IN22O6
• Molecular Weight: 1577.37 g/mol
• Exact Mass: 1576.46
• IUPAC Name: 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
• SMILES: Nc1ncnn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.Nc1ncnn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(I)c12.Nc1ncnn2c([C@@H]3CCCNC3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C31H27F3N8O3.C23H21F3N8O.C18H19IN6O2/c32-31(33,34)23-12-13-36-24(15-23)39-29(43)21-10-8-20(9-11-21)25-26-27(35)37-18-38-42(26)28(40-25)22-7-4-14-41(16-22)30(44)45-17-19-5-2-1-3-6-19;24-23(25,26)16-7-9-29-17(10-16)32-22(35)14-5-3-13(4-6-14)18-19-20(27)30-12-31-34(19)21(33-18)15-2-1-8-28-11-15;19-15-14-16(20)21-11-22-25(14)17(23-15)13-7-4-8-24(9-13)18(26)27-10-12-5-2-1-3-6-12/h1-3,5-6,8-13,15,18,22H,4,7,14,16-17H2,(H2,35,37,38)(H,36,39,43);3-7,9-10,12,15,28H,1-2,8,11H2,(H2,27,30,31)(H,29,32,35);1-3,5-6,11,13H,4,7-10H2,(H2,20,21,22)/t22-;15-;13-/m111/s1
• InChIKey: NRPGGAYDLJRQIG-HBKJNALASA-N
• XLogP: 11.89
• TPSA: 362.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1577.37
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The IUPAC name of 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 159864807) is 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is Nc1ncnn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.Nc1ncnn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(I)c12.Nc1ncnn2c([C@@H]3CCCNC3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

What is the InChIKey of 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The InChIKey is NRPGGAYDLJRQIG-HBKJNALASA-N. The full InChI is InChI=1S/C31H27F3N8O3.C23H21F3N8O.C18H19IN6O2/c32-31(33,34)23-12-13-36-24(15-23)39-29(43)21-10-8-20(9-11-21)25-26-27(35)37-18-38-42(26)28(40-25)22-7-4-14-41(16-22)30(44)45-17-19-5-2-1-3-6-19;24-23(25,26)16-7-9-29-17(10-16)32-22(35)14-5-3-13(4-6-14)18-19-20(27)30-12-31-34(19)21(33-18)15-2-1-8-28-11-15;19-15-14-16(20)21-11-22-25(14)17(23-15)13-7-4-8-24(9-13)18(26)27-10-12-5-2-1-3-6-12/h1-3,5-6,8-13,15,18,22H,4,7,14,16-17H2,(H2,35,37,38)(H,36,39,43);3-7,9-10,12,15,28H,1-2,8,11H2,(H2,27,30,31)(H,29,32,35);1-3,5-6,11,13H,4,7-10H2,(H2,20,21,22)/t22-;15-;13-/m111/s1.

What are the key properties of 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 1577.37 g/mol, XLogP of 11.89, 13 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159864807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).