4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide

C58H68Cl3IN21O7- — CID 167680756

IUPAC4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(C[I-]N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccn4n3)c2)cc(C)c1C.Clc1nc(Cl)c2cccn2n1.NC(=O)[C@@H]1CCCN1.NC(=O)[C@@H]1CCCN1c1nc(Cl)nn2cccc12
InChIInChI=1S/C23H26N8O2.C13H17IN3O3.C11H12ClN5O.C6H3Cl2N3.C5H10N2O/c1-14-10-16(11-19(33-3)15(14)2)29-12-20(25-13-29)26-23-27-22(18-7-5-9-31(18)28-23)30-8-4-6-17(30)21(24)32;1-18-11-4-10(5-12(19-2)13(11)20-3)17-7-9(6-14-15)16-8-17;12-11-14-10(8-4-2-6-17(8)15-11)16-5-1-3-7(16)9(13)18;7-5-4-2-1-3-11(4)10-6(8)9-5;6-5(8)4-2-1-3-7-4/h5,7,9-13,17H,4,6,8H2,1-3H3,(H2,24,32)(H,26,28);4-5,7-8H,6,15H2,1-3H3;2,4,6-7H,1,3,5H2,(H2,13,18);1-3H;4,7H,1-3H2,(H2,6,8)/q;-1;;;/t17-;;7-;;4-/m0.0.0/s1
InChIKeyWNVSPIIUIRBLET-XAEXAHEESA-N
MW1404.58 g/mol
LogP3.20
Rot. Bonds15

About 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide

4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide (PubChem CID 167680756) has the molecular formula C58H68Cl3IN21O7- and a molecular weight of 1404.58 g/mol. Its IUPAC name is 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
PubChem CID167680756
Molecular FormulaC58H68Cl3IN21O7-
Molecular Weight1404.58 g/mol
Exact Mass1402.37
IUPAC Name4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(C[I-]N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccn4n3)c2)cc(C)c1C.Clc1nc(Cl)c2cccn2n1.NC(=O)[C@@H]1CCCN1.NC(=O)[C@@H]1CCCN1c1nc(Cl)nn2cccc12
InChIInChI=1S/C23H26N8O2.C13H17IN3O3.C11H12ClN5O.C6H3Cl2N3.C5H10N2O/c1-14-10-16(11-19(33-3)15(14)2)29-12-20(25-13-29)26-23-27-22(18-7-5-9-31(18)28-23)30-8-4-6-17(30)21(24)32;1-18-11-4-10(5-12(19-2)13(11)20-3)17-7-9(6-14-15)16-8-17;12-11-14-10(8-4-2-6-17(8)15-11)16-5-1-3-7(16)9(13)18;7-5-4-2-1-3-11(4)10-6(8)9-5;6-5(8)4-2-1-3-7-4/h5,7,9-13,17H,4,6,8H2,1-3H3,(H2,24,32)(H,26,28);4-5,7-8H,6,15H2,1-3H3;2,4,6-7H,1,3,5H2,(H2,13,18);1-3H;4,7H,1-3H2,(H2,6,8)/q;-1;;;/t17-;;7-;;4-/m0.0.0/s1
InChIKeyWNVSPIIUIRBLET-XAEXAHEESA-N
XLogP3.20
TPSA348.96 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.58
LogP ≤ 53.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
The IUPAC name of 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide (CID 167680756) is 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide is COc1cc(-n2cnc(C[I-]N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccn4n3)c2)cc(C)c1C.Clc1nc(Cl)c2cccn2n1.NC(=O)[C@@H]1CCCN1.NC(=O)[C@@H]1CCCN1c1nc(Cl)nn2cccc12.
What is the InChIKey of 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
The InChIKey is WNVSPIIUIRBLET-XAEXAHEESA-N. The full InChI is InChI=1S/C23H26N8O2.C13H17IN3O3.C11H12ClN5O.C6H3Cl2N3.C5H10N2O/c1-14-10-16(11-19(33-3)15(14)2)29-12-20(25-13-29)26-23-27-22(18-7-5-9-31(18)28-23)30-8-4-6-17(30)21(24)32;1-18-11-4-10(5-12(19-2)13(11)20-3)17-7-9(6-14-15)16-8-17;12-11-14-10(8-4-2-6-17(8)15-11)16-5-1-3-7(16)9(13)18;7-5-4-2-1-3-11(4)10-6(8)9-5;6-5(8)4-2-1-3-7-4/h5,7,9-13,17H,4,6,8H2,1-3H3,(H2,24,32)(H,26,28);4-5,7-8H,6,15H2,1-3H3;2,4,6-7H,1,3,5H2,(H2,13,18);1-3H;4,7H,1-3H2,(H2,6,8)/q;-1;;;/t17-;;7-;;4-/m0.0.0/s1.
What are the key properties of 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide has a molecular weight of 1404.58 g/mol, XLogP of 3.20, 15 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide is sourced from PubChem (CID 167680756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).