tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile

C151H160ClF3N18O14 — CID 56638947

IUPACtert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)cn23)c1.CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2cc3[nH]c(=O)n(C)c(=O)n3c2C#N)c1.CCCCCCCCCCC(Oc1ccc(C)cc1Cl)C(=O)Nc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1.Cc1ccc(-c2[nH]c3c(C#N)c(-c4ccccc4)cn3c(=O)c2C)cc1.[C-]#[N+]c1cn2c(-c3ccccc3)c(-c3ccccc3)[nH]c2c1C(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C36H36F3N3O4.C36H45N3O2.C31H37ClN4O3.C26H25N5O4.C22H17N3O/c1-7-27(45-28-17-16-21(2)18-22(28)3)33(43)40-25-15-11-14-24(19-25)31-30(23-12-9-8-10-13-23)41-32-29(34(44)46-35(4,5)6)26(20-42(31)32)36(37,38)39;1-4-6-8-10-11-15-21-28(20-14-9-7-5-2)27-41-36(40)32-31(37-3)26-39-34(30-24-18-13-19-25-30)33(38-35(32)39)29-22-16-12-17-23-29;1-3-4-5-6-7-8-9-13-16-27(39-26-18-17-22(2)19-24(26)32)31(38)34-28-21-30(37)36-29(33-28)20-25(35-36)23-14-11-10-12-15-23;1-5-21(35-22-10-9-15(2)11-16(22)3)24(32)28-18-8-6-7-17(12-18)19-13-23-29-25(33)30(4)26(34)31(23)20(19)14-27;1-14-8-10-17(11-9-14)20-15(2)22(26)25-13-19(16-6-4-3-5-7-16)18(12-23)21(25)24-20/h8-20,27,41H,7H2,1-6H3,(H,40,43);12-13,16-19,22-26,28,38H,4-11,14-15,20-21,27H2,1-2H3;10-12,14-15,17-21,27,35H,3-9,13,16H2,1-2H3,(H,34,38);6-13,21H,5H2,1-4H3,(H,28,32)(H,29,33);3-11,13,24H,1-2H3
InChIKeyZVNRPHVJUXSDAE-UHFFFAOYSA-N
MW2543.50 g/mol
LogP34.93
Rot. Bonds47

About tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile

tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile (PubChem CID 56638947) has the molecular formula C151H160ClF3N18O14 and a molecular weight of 2543.50 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile
PubChem CID56638947
Molecular FormulaC151H160ClF3N18O14
Molecular Weight2543.50 g/mol
Exact Mass2541.20
IUPAC Nametert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)cn23)c1.CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2cc3[nH]c(=O)n(C)c(=O)n3c2C#N)c1.CCCCCCCCCCC(Oc1ccc(C)cc1Cl)C(=O)Nc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1.Cc1ccc(-c2[nH]c3c(C#N)c(-c4ccccc4)cn3c(=O)c2C)cc1.[C-]#[N+]c1cn2c(-c3ccccc3)c(-c3ccccc3)[nH]c2c1C(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C36H36F3N3O4.C36H45N3O2.C31H37ClN4O3.C26H25N5O4.C22H17N3O/c1-7-27(45-28-17-16-21(2)18-22(28)3)33(43)40-25-15-11-14-24(19-25)31-30(23-12-9-8-10-13-23)41-32-29(34(44)46-35(4,5)6)26(20-42(31)32)36(37,38)39;1-4-6-8-10-11-15-21-28(20-14-9-7-5-2)27-41-36(40)32-31(37-3)26-39-34(30-24-18-13-19-25-30)33(38-35(32)39)29-22-16-12-17-23-29;1-3-4-5-6-7-8-9-13-16-27(39-26-18-17-22(2)19-24(26)32)31(38)34-28-21-30(37)36-29(33-28)20-25(35-36)23-14-11-10-12-15-23;1-5-21(35-22-10-9-15(2)11-16(22)3)24(32)28-18-8-6-7-17(12-18)19-13-23-29-25(33)30(4)26(34)31(23)20(19)14-27;1-14-8-10-17(11-9-14)20-15(2)22(26)25-13-19(16-6-4-3-5-7-16)18(12-23)21(25)24-20/h8-20,27,41H,7H2,1-6H3,(H,40,43);12-13,16-19,22-26,28,38H,4-11,14-15,20-21,27H2,1-2H3;10-12,14-15,17-21,27,35H,3-9,13,16H2,1-2H3,(H,34,38);6-13,21H,5H2,1-4H3,(H,28,32)(H,29,33);3-11,13,24H,1-2H3
InChIKeyZVNRPHVJUXSDAE-UHFFFAOYSA-N
XLogP34.93
TPSA406.63 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds47
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002543.50
LogP ≤ 534.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;6-isocyano-3-methyl-N,5-diphenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxamide
CID 54210819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile?
The IUPAC name of tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile (CID 56638947) is tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile.
What is the SMILES notation for tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile?
The canonical SMILES for tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile is CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)cn23)c1.CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2cc3[nH]c(=O)n(C)c(=O)n3c2C#N)c1.CCCCCCCCCCC(Oc1ccc(C)cc1Cl)C(=O)Nc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1.Cc1ccc(-c2[nH]c3c(C#N)c(-c4ccccc4)cn3c(=O)c2C)cc1.[C-]#[N+]c1cn2c(-c3ccccc3)c(-c3ccccc3)[nH]c2c1C(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile?
The InChIKey is ZVNRPHVJUXSDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3O4.C36H45N3O2.C31H37ClN4O3.C26H25N5O4.C22H17N3O/c1-7-27(45-28-17-16-21(2)18-22(28)3)33(43)40-25-15-11-14-24(19-25)31-30(23-12-9-8-10-13-23)41-32-29(34(44)46-35(4,5)6)26(20-42(31)32)36(37,38)39;1-4-6-8-10-11-15-21-28(20-14-9-7-5-2)27-41-36(40)32-31(37-3)26-39-34(30-24-18-13-19-25-30)33(38-35(32)39)29-22-16-12-17-23-29;1-3-4-5-6-7-8-9-13-16-27(39-26-18-17-22(2)19-24(26)32)31(38)34-28-21-30(37)36-29(33-28)20-25(35-36)23-14-11-10-12-15-23;1-5-21(35-22-10-9-15(2)11-16(22)3)24(32)28-18-8-6-7-17(12-18)19-13-23-29-25(33)30(4)26(34)31(23)20(19)14-27;1-14-8-10-17(11-9-14)20-15(2)22(26)25-13-19(16-6-4-3-5-7-16)18(12-23)21(25)24-20/h8-20,27,41H,7H2,1-6H3,(H,40,43);12-13,16-19,22-26,28,38H,4-11,14-15,20-21,27H2,1-2H3;10-12,14-15,17-21,27,35H,3-9,13,16H2,1-2H3,(H,34,38);6-13,21H,5H2,1-4H3,(H,28,32)(H,29,33);3-11,13,24H,1-2H3.
What are the key properties of tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile?
tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile has a molecular weight of 2543.50 g/mol, XLogP of 34.93, 47 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide;N-[3-(6-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazin-7-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-hexyldecyl 6-isocyano-2,3-diphenyl-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;3-methyl-2-(4-methylphenyl)-4-oxo-7-phenyl-1H-pyrrolo[1,2-a]pyrimidine-8-carbonitrile is sourced from PubChem (CID 56638947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).