3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

C51H59F3N14O7 — CID 167550589

About 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 167550589) has the molecular formula C51H59F3N14O7 and a molecular weight of 1037.12 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167550589
• Molecular Formula: C51H59F3N14O7
• Molecular Weight: 1037.12 g/mol
• Exact Mass: 1036.46
• IUPAC Name: 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• SMILES: CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n(N)c3C(N)=O)cc2)c1.CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)n(N)c3C(N)=O)cc2)c1.O=CC(F)(F)F
• InChI: InChI=1S/C27H33N7O4.C22H25N7O2.C2HF3O/c1-5-16-12-13-30-20(15-16)31-25(36)18-10-8-17(9-11-18)21-22(23(28)35)34(29)24(32-21)19-7-6-14-33(19)26(37)38-27(2,3)4;1-2-13-9-11-26-17(12-13)27-22(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24)21(28-18)16-4-3-10-25-16;3-2(4,5)1-6/h8-13,15,19H,5-7,14,29H2,1-4H3,(H2,28,35)(H,30,31,36);5-9,11-12,16,25H,2-4,10,24H2,1H3,(H2,23,30)(H,26,27,31);1H/t19-;16-;/m00./s1
• InChIKey: CIUWLBHXZSHJSU-SUYYYIOHSA-N
• XLogP: 6.39
• TPSA: 316.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1037.12
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 167550589) is 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n(N)c3C(N)=O)cc2)c1.CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)n(N)c3C(N)=O)cc2)c1.O=CC(F)(F)F.

What is the InChIKey of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The InChIKey is CIUWLBHXZSHJSU-SUYYYIOHSA-N. The full InChI is InChI=1S/C27H33N7O4.C22H25N7O2.C2HF3O/c1-5-16-12-13-30-20(15-16)31-25(36)18-10-8-17(9-11-18)21-22(23(28)35)34(29)24(32-21)19-7-6-14-33(19)26(37)38-27(2,3)4;1-2-13-9-11-26-17(12-13)27-22(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24)21(28-18)16-4-3-10-25-16;3-2(4,5)1-6/h8-13,15,19H,5-7,14,29H2,1-4H3,(H2,28,35)(H,30,31,36);5-9,11-12,16,25H,2-4,10,24H2,1H3,(H2,23,30)(H,26,27,31);1H/t19-;16-;/m00./s1.

What are the key properties of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1037.12 g/mol, XLogP of 6.39, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167550589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).