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

C47H51F3N14O7 — CID 167575720

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

3-amino-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 167575720) has the molecular formula C47H51F3N14O7 and a molecular weight of 981.01 g/mol. Its IUPAC name is 3-amino-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 3-amino-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167575720
• Molecular Formula: C47H51F3N14O7
• Molecular Weight: 981.01 g/mol
• Exact Mass: 980.40
• IUPAC Name: 3-amino-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N.NC(=O)c1c(-c2ccc(C(=O)Nc3ccccn3)cc2)nc([C@@H]2CCCN2)n1N.O=CC(F)(F)F
• InChI: InChI=1S/C25H29N7O4.C20H21N7O2.C2HF3O/c1-25(2,3)36-24(35)31-14-6-7-17(31)22-30-19(20(21(26)33)32(22)27)15-9-11-16(12-10-15)23(34)29-18-8-4-5-13-28-18;21-18(28)17-16(26-19(27(17)22)14-4-3-11-23-14)12-6-8-13(9-7-12)20(29)25-15-5-1-2-10-24-15;3-2(4,5)1-6/h4-5,8-13,17H,6-7,14,27H2,1-3H3,(H2,26,33)(H,28,29,34);1-2,5-10,14,23H,3-4,11,22H2,(H2,21,28)(H,24,25,29);1H/t17-;14-;/m00./s1
• InChIKey: GMSRRBLERBDZKB-MCXHNFCDSA-N
• XLogP: 5.26
• TPSA: 316.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	981.01
LogP ≤ 5	5.26
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-(pyridin-2-ylcarbamoyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 3-amino-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 167575720) is 3-amino-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for 3-amino-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N.NC(=O)c1c(-c2ccc(C(=O)Nc3ccccn3)cc2)nc([C@@H]2CCCN2)n1N.O=CC(F)(F)F.

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

The InChIKey is GMSRRBLERBDZKB-MCXHNFCDSA-N. The full InChI is InChI=1S/C25H29N7O4.C20H21N7O2.C2HF3O/c1-25(2,3)36-24(35)31-14-6-7-17(31)22-30-19(20(21(26)33)32(22)27)15-9-11-16(12-10-15)23(34)29-18-8-4-5-13-28-18;21-18(28)17-16(26-19(27(17)22)14-4-3-11-23-14)12-6-8-13(9-7-12)20(29)25-15-5-1-2-10-24-15;3-2(4,5)1-6/h4-5,8-13,17H,6-7,14,27H2,1-3H3,(H2,26,33)(H,28,29,34);1-2,5-10,14,23H,3-4,11,22H2,(H2,21,28)(H,24,25,29);1H/t17-;14-;/m00./s1.

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

3-amino-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 981.01 g/mol, XLogP of 5.26, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167575720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).