tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate

C26H28FN7O4 — CID 175594741

About tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 175594741) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
• PubChem CID: 175594741
• Molecular Formula: C26H28FN7O4
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.22
• IUPAC Name: tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(N(C(=O)c2ncc(-c3cc(C#N)ccc3F)o2)C2CC2)CC1Cn1ccnn1
• InChI: InChI=1S/C26H28FN7O4/c1-26(2,3)38-25(36)33-15-19(11-18(33)14-32-9-8-30-31-32)34(17-5-6-17)24(35)23-29-13-22(37-23)20-10-16(12-28)4-7-21(20)27/h4,7-10,13,17-19H,5-6,11,14-15H2,1-3H3
• InChIKey: AHBJBDMFBAJTFY-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 130.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate (CID 175594741) is tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N(C(=O)c2ncc(-c3cc(C#N)ccc3F)o2)C2CC2)CC1Cn1ccnn1.

What is the InChIKey of tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?

The InChIKey is AHBJBDMFBAJTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O4/c1-26(2,3)38-25(36)33-15-19(11-18(33)14-32-9-8-30-31-32)34(17-5-6-17)24(35)23-29-13-22(37-23)20-10-16(12-28)4-7-21(20)27/h4,7-10,13,17-19H,5-6,11,14-15H2,1-3H3.

What are the key properties of tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?

tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 521.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-(5-cyano-2-fluorophenyl)-1,3-oxazole-2-carbonyl]-cyclopropylamino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175594741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).