(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide

C27H36FN5O4 — CID 163387035

About (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163387035) has the molecular formula C27H36FN5O4 and a molecular weight of 513.61 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 163387035
• Molecular Formula: C27H36FN5O4
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.28
• IUPAC Name: (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(c1ccc(F)cc1)C1CCCO1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C27H36FN5O4/c1-27(2,3)24(33-15-20(30-31-33)16-6-7-16)26(36)32-14-19(34)13-21(32)25(35)29-23(22-5-4-12-37-22)17-8-10-18(28)11-9-17/h8-11,15-16,19,21-24,34H,4-7,12-14H2,1-3H3,(H,29,35)/t19-,21+,22?,23?,24+/m1/s1
• InChIKey: HNRWHHZTNXHLBZ-VBYBPHDBSA-N
• XLogP: 2.88
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163387035) is (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(c1ccc(F)cc1)C1CCCO1)n1cc(C2CC2)nn1.

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

The InChIKey is HNRWHHZTNXHLBZ-VBYBPHDBSA-N. The full InChI is InChI=1S/C27H36FN5O4/c1-27(2,3)24(33-15-20(30-31-33)16-6-7-16)26(36)32-14-19(34)13-21(32)25(35)29-23(22-5-4-12-37-22)17-8-10-18(28)11-9-17/h8-11,15-16,19,21-24,34H,4-7,12-14H2,1-3H3,(H,29,35)/t19-,21+,22?,23?,24+/m1/s1.

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

(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 513.61 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163387035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).