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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

C67H64F3I2N19O8 — CID 160546580

IUPACbenzyl (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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESNc1ncnn2c([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.O=C(OCc1ccccc1)N1CCC[C@@H](c2nc(I)c3c(=O)[nH]cnn23)C1
InChIInChI=1S/C31H27F3N8O3.C18H19IN6O2.C18H18IN5O3/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;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;19-15-14-17(25)20-11-21-24(14)16(22-15)13-7-4-8-23(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);1-3,5-6,11,13H,4,7-10H2,(H2,20,21,22);1-3,5-6,11,13H,4,7-10H2,(H,20,21,25)/t22-;2*13-/m111/s1
InChIKeyQXMXJYSSVHCSHA-YYTRMHNRSA-N
MW1574.18 g/mol
LogP10.92
Rot. Bonds12

About 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (PubChem CID 160546580) has the molecular formula C67H64F3I2N19O8 and a molecular weight of 1574.18 g/mol. Its IUPAC name is 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
PubChem CID160546580
Molecular FormulaC67H64F3I2N19O8
Molecular Weight1574.18 g/mol
Exact Mass1573.32
IUPAC Namebenzyl (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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESNc1ncnn2c([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.O=C(OCc1ccccc1)N1CCC[C@@H](c2nc(I)c3c(=O)[nH]cnn23)C1
InChIInChI=1S/C31H27F3N8O3.C18H19IN6O2.C18H18IN5O3/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;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;19-15-14-17(25)20-11-21-24(14)16(22-15)13-7-4-8-23(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);1-3,5-6,11,13H,4,7-10H2,(H2,20,21,22);1-3,5-6,11,13H,4,7-10H2,(H,20,21,25)/t22-;2*13-/m111/s1
InChIKeyQXMXJYSSVHCSHA-YYTRMHNRSA-N
XLogP10.92
TPSA331.86 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.18
LogP ≤ 510.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2-piperazin-1-ylbenzoate
CID 66813179
benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 89393061
benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 90323791
Benzyl 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 123457462
(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone
CID 146349816
benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylpyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate
CID 153329633
methane;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
CID 157610530
4-[6-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[6-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate;N-[2-(dimethylamino)ethyl]-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 158033548
(2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide
CID 159193713
benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
CID 159535221
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
N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160983456

Frequently Asked Questions

What is the IUPAC name of 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The IUPAC name of 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (CID 160546580) is 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-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.O=C(OCc1ccccc1)N1CCC[C@@H](c2nc(I)c3c(=O)[nH]cnn23)C1.
What is the InChIKey of 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The InChIKey is QXMXJYSSVHCSHA-YYTRMHNRSA-N. The full InChI is InChI=1S/C31H27F3N8O3.C18H19IN6O2.C18H18IN5O3/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;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;19-15-14-17(25)20-11-21-24(14)16(22-15)13-7-4-8-23(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);1-3,5-6,11,13H,4,7-10H2,(H2,20,21,22);1-3,5-6,11,13H,4,7-10H2,(H,20,21,25)/t22-;2*13-/m111/s1.
What are the key properties of 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate has a molecular weight of 1574.18 g/mol, XLogP of 10.92, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 160546580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).