(2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide

C27H40N6O4 — CID 163387062

About (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide

(2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide (PubChem CID 163387062) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 163387062
• Molecular Formula: C27H40N6O4
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.31
• IUPAC Name: (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide
• SMILES: CC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C.CCc1ccc(C(=O)N(C)C)nc1
• InChI: InChI=1S/C17H26N4O3.C10H14N2O/c1-10(22)14-7-12(23)8-20(14)16(24)15(17(2,3)4)21-9-13(18-19-21)11-5-6-11;1-4-8-5-6-9(11-7-8)10(13)12(2)3/h9,11-12,14-15,23H,5-8H2,1-4H3;5-7H,4H2,1-3H3/t12?,14-,15+;/m0./s1
• InChIKey: AWDFEFVLWNTXGL-QQOQJZKRSA-N
• XLogP: 2.64
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide (CID 163387062) is (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide is CC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C.CCc1ccc(C(=O)N(C)C)nc1.

What is the InChIKey of (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is AWDFEFVLWNTXGL-QQOQJZKRSA-N. The full InChI is InChI=1S/C17H26N4O3.C10H14N2O/c1-10(22)14-7-12(23)8-20(14)16(24)15(17(2,3)4)21-9-13(18-19-21)11-5-6-11;1-4-8-5-6-9(11-7-8)10(13)12(2)3/h9,11-12,14-15,23H,5-8H2,1-4H3;5-7H,4H2,1-3H3/t12?,14-,15+;/m0./s1.

What are the key properties of (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide?

(2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-acetyl-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutan-1-one;5-ethyl-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 163387062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).