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

C49H55F3N14O7 — CID 167652711

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

3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 167652711) has the molecular formula C49H55F3N14O7 and a molecular weight of 1009.06 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167652711
• Molecular Formula: C49H55F3N14O7
• Molecular Weight: 1009.06 g/mol
• Exact Mass: 1008.43
• IUPAC Name: 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n(N)c3C(N)=O)cc2)c1.Cc1ccnc(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/C26H31N7O4.C21H23N7O2.C2HF3O/c1-15-11-12-29-19(14-15)30-24(35)17-9-7-16(8-10-17)20-21(22(27)34)33(28)23(31-20)18-6-5-13-32(18)25(36)37-26(2,3)4;1-12-8-10-25-16(11-12)26-21(30)14-6-4-13(5-7-14)17-18(19(22)29)28(23)20(27-17)15-3-2-9-24-15;3-2(4,5)1-6/h7-12,14,18H,5-6,13,28H2,1-4H3,(H2,27,34)(H,29,30,35);4-8,10-11,15,24H,2-3,9,23H2,1H3,(H2,22,29)(H,25,26,30);1H/t18-;15-;/m00./s1
• InChIKey: QUPYJRWNCSTDQZ-SVLZSBBLSA-N
• XLogP: 5.88
• TPSA: 316.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1009.06
LogP ≤ 5	5.88
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-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 167652711) is 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-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-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n(N)c3C(N)=O)cc2)c1.Cc1ccnc(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-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The InChIKey is QUPYJRWNCSTDQZ-SVLZSBBLSA-N. The full InChI is InChI=1S/C26H31N7O4.C21H23N7O2.C2HF3O/c1-15-11-12-29-19(14-15)30-24(35)17-9-7-16(8-10-17)20-21(22(27)34)33(28)23(31-20)18-6-5-13-32(18)25(36)37-26(2,3)4;1-12-8-10-25-16(11-12)26-21(30)14-6-4-13(5-7-14)17-18(19(22)29)28(23)20(27-17)15-3-2-9-24-15;3-2(4,5)1-6/h7-12,14,18H,5-6,13,28H2,1-4H3,(H2,27,34)(H,29,30,35);4-8,10-11,15,24H,2-3,9,23H2,1H3,(H2,22,29)(H,25,26,30);1H/t18-;15-;/m00./s1.

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

3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1009.06 g/mol, XLogP of 5.88, 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-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167652711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).