tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate

C25H28FN7O4 — CID 155307510

About tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 155307510) has the molecular formula C25H28FN7O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 155307510
• Molecular Formula: C25H28FN7O4
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c(C(N)=O)n1N
• InChI: InChI=1S/C25H28FN7O4/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/h6-11,13,17H,4-5,12,28H2,1-3H3,(H2,27,34)(H,29,30,35)
• InChIKey: GXEKCZJCSRAWOF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 158.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate (CID 155307510) is tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c(C(N)=O)n1N.

What is the InChIKey of tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is GXEKCZJCSRAWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O4/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/h6-11,13,17H,4-5,12,28H2,1-3H3,(H2,27,34)(H,29,30,35).

What are the key properties of tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155307510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).