2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium

C105H98Cl4F8N35O14Pd- — CID 158581886

About 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium

2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium (PubChem CID 158581886) has the molecular formula C105H98Cl4F8N35O14Pd- and a molecular weight of 2474.39 g/mol. Its IUPAC name is 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium.

Molecular Properties

• Compound Name: 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium
• PubChem CID: 158581886
• Molecular Formula: C105H98Cl4F8N35O14Pd-
• Molecular Weight: 2474.39 g/mol
• Exact Mass: 2470.57
• IUPAC Name: 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(-n2ccnc2)c(F)c1.NC(=O)c1cnc(On2nnc3ccccc32)nc1Nc1ccc(-n2ccnc2)c(F)c1.Nc1ccc(-n2ccnc2)c(F)c1.Nc1ccc(-n2ccnc2)c(F)c1.O=C(O)c1cnc(Cl)nc1Nc1ccc(-n2ccnc2)c(F)c1.O=[N+]([O-])c1ccc(-n2ccnc2)c(F)c1.O=[N+]([O-])c1ccc(F)c(F)c1.[CH3-].[H][H].[Pd].c1c[nH]cn1
• InChI: InChI=1S/C20H14FN9O2.C16H13ClFN5O2.C14H9ClFN5O2.C11H22N2O2.C9H6FN3O2.2C9H8FN3.C7H6Cl2N2O2.C6H3F2NO2.C3H4N2.CH3.Pd.H2/c21-14-9-12(5-6-16(14)29-8-7-23-11-29)25-19-13(18(22)31)10-24-20(26-19)32-30-17-4-2-1-3-15(17)27-28-30;1-2-25-15(24)11-8-20-16(17)22-14(11)21-10-3-4-13(12(18)7-10)23-6-5-19-9-23;15-14-18-6-9(13(22)23)12(20-14)19-8-1-2-11(10(16)5-8)21-4-3-17-7-21;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;10-8-5-7(13(14)15)1-2-9(8)12-4-3-11-6-12;2*10-8-5-7(11)1-2-9(8)13-4-3-12-6-13;1-2-13-6(12)4-3-10-7(9)11-5(4)8;7-5-2-1-4(9(10)11)3-6(5)8;1-2-5-3-4-1;;;/h1-11H,(H2,22,31)(H,24,25,26);3-9H,2H2,1H3,(H,20,21,22);1-7H,(H,22,23)(H,18,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14);1-6H;2*1-6H,11H2;3H,2H2,1H3;1-3H;1-3H,(H,4,5);1H3;;1H/q;;;;;;;;;;-1;;/t;;;8-,9+;;;;;;;;;/m...1........./s1
• InChIKey: AQMSOAZROWPVOS-YSJPDASYSA-N
• XLogP: 20.33
• TPSA: 650.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 43
• Rotatable Bonds: 23
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2474.39
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium?

The IUPAC name of 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium (CID 158581886) is 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium.

What is the SMILES notation for 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium?

The canonical SMILES for 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(-n2ccnc2)c(F)c1.NC(=O)c1cnc(On2nnc3ccccc32)nc1Nc1ccc(-n2ccnc2)c(F)c1.Nc1ccc(-n2ccnc2)c(F)c1.Nc1ccc(-n2ccnc2)c(F)c1.O=C(O)c1cnc(Cl)nc1Nc1ccc(-n2ccnc2)c(F)c1.O=[N+]([O-])c1ccc(-n2ccnc2)c(F)c1.O=[N+]([O-])c1ccc(F)c(F)c1.[CH3-].[H][H].[Pd].c1c[nH]cn1.

What is the InChIKey of 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium?

The InChIKey is AQMSOAZROWPVOS-YSJPDASYSA-N. The full InChI is InChI=1S/C20H14FN9O2.C16H13ClFN5O2.C14H9ClFN5O2.C11H22N2O2.C9H6FN3O2.2C9H8FN3.C7H6Cl2N2O2.C6H3F2NO2.C3H4N2.CH3.Pd.H2/c21-14-9-12(5-6-16(14)29-8-7-23-11-29)25-19-13(18(22)31)10-24-20(26-19)32-30-17-4-2-1-3-15(17)27-28-30;1-2-25-15(24)11-8-20-16(17)22-14(11)21-10-3-4-13(12(18)7-10)23-6-5-19-9-23;15-14-18-6-9(13(22)23)12(20-14)19-8-1-2-11(10(16)5-8)21-4-3-17-7-21;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;10-8-5-7(13(14)15)1-2-9(8)12-4-3-11-6-12;2*10-8-5-7(11)1-2-9(8)13-4-3-12-6-13;1-2-13-6(12)4-3-10-7(9)11-5(4)8;7-5-2-1-4(9(10)11)3-6(5)8;1-2-5-3-4-1;;;/h1-11H,(H2,22,31)(H,24,25,26);3-9H,2H2,1H3,(H,20,21,22);1-7H,(H,22,23)(H,18,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14);1-6H;2*1-6H,11H2;3H,2H2,1H3;1-3H;1-3H,(H,4,5);1H3;;1H/q;;;;;;;;;;-1;;/t;;;8-,9+;;;;;;;;;/m...1........./s1.

What are the key properties of 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium?

2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium has a molecular weight of 2474.39 g/mol, XLogP of 20.33, 23 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-imidazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;bis(3-fluoro-4-imidazol-1-ylaniline);1-(2-fluoro-4-nitrophenyl)imidazole;1H-imidazole;molecular hydrogen;palladium is sourced from PubChem (CID 158581886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).