1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C27H34FN7O3 — CID 175466160

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175466160) has the molecular formula C27H34FN7O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 175466160
• Molecular Formula: C27H34FN7O3
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.27
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1nccn1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1F
• InChI: InChI=1S/C27H34FN7O3/c1-16-29-9-10-33(16)22-8-5-17(11-20(22)28)13-30-25(37)23-12-19(36)14-34(23)26(38)24(27(2,3)4)35-15-21(31-32-35)18-6-7-18/h5,8-11,15,18-19,23-24,36H,6-7,12-14H2,1-4H3,(H,30,37)/t19?,23?,24-/m1/s1
• InChIKey: SQJGCXDWYKHSKL-PBSMCPNCSA-N
• XLogP: 2.65
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 175466160) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1nccn1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1F.

What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is SQJGCXDWYKHSKL-PBSMCPNCSA-N. The full InChI is InChI=1S/C27H34FN7O3/c1-16-29-9-10-33(16)22-8-5-17(11-20(22)28)13-30-25(37)23-12-19(36)14-34(23)26(38)24(27(2,3)4)35-15-21(31-32-35)18-6-7-18/h5,8-11,15,18-19,23-24,36H,6-7,12-14H2,1-4H3,(H,30,37)/t19?,23?,24-/m1/s1.

What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175466160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).