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

C47H49F5N14O7 — CID 167542557

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

3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 167542557) has the molecular formula C47H49F5N14O7 and a molecular weight of 1016.99 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167542557
• Molecular Formula: C47H49F5N14O7
• Molecular Weight: 1016.99 g/mol
• Exact Mass: 1016.38
• IUPAC Name: 3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c(C(N)=O)n1N.NC(=O)c1c(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)nc([C@@H]2CCCN2)n1N.O=CC(F)(F)F
• InChI: InChI=1S/C25H28FN7O4.C20H20FN7O2.C2HF3O/c1-25(2,3)37-24(36)32-12-4-5-17(32)22-31-19(20(21(27)34)33(22)28)14-6-8-15(9-7-14)23(35)30-18-13-16(26)10-11-29-18;21-13-7-9-25-15(10-13)26-20(30)12-5-3-11(4-6-12)16-17(18(22)29)28(23)19(27-16)14-2-1-8-24-14;3-2(4,5)1-6/h6-11,13,17H,4-5,12,28H2,1-3H3,(H2,27,34)(H,29,30,35);3-7,9-10,14,24H,1-2,8,23H2,(H2,22,29)(H,25,26,30);1H/t17-;14-;/m00./s1
• InChIKey: BJNYNUQGRNVRBL-MCXHNFCDSA-N
• XLogP: 5.54
• 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	1016.99
LogP ≤ 5	5.54
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-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 167542557) is 3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-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-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c(C(N)=O)n1N.NC(=O)c1c(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)nc([C@@H]2CCCN2)n1N.O=CC(F)(F)F.

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

The InChIKey is BJNYNUQGRNVRBL-MCXHNFCDSA-N. The full InChI is InChI=1S/C25H28FN7O4.C20H20FN7O2.C2HF3O/c1-25(2,3)37-24(36)32-12-4-5-17(32)22-31-19(20(21(27)34)33(22)28)14-6-8-15(9-7-14)23(35)30-18-13-16(26)10-11-29-18;21-13-7-9-25-15(10-13)26-20(30)12-5-3-11(4-6-12)16-17(18(22)29)28(23)19(27-16)14-2-1-8-24-14;3-2(4,5)1-6/h6-11,13,17H,4-5,12,28H2,1-3H3,(H2,27,34)(H,29,30,35);3-7,9-10,14,24H,1-2,8,23H2,(H2,22,29)(H,25,26,30);1H/t17-;14-;/m00./s1.

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

3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1016.99 g/mol, XLogP of 5.54, 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-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167542557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).