(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

C27H38N10O3 — CID 146151378

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146151378) has the molecular formula C27H38N10O3 and a molecular weight of 550.67 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 146151378
• Molecular Formula: C27H38N10O3
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.31
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1CCCN(c2nccn3cnnc23)C1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C27H38N10O3/c1-27(2,3)22(37-15-20(31-33-37)18-6-7-18)26(40)36-14-19(38)11-21(36)25(39)29-12-17-5-4-9-34(13-17)23-24-32-30-16-35(24)10-8-28-23/h8,10,15-19,21-22,38H,4-7,9,11-14H2,1-3H3,(H,29,39)/t17?,19-,21+,22-/m1/s1
• InChIKey: HJBKEQJISYJEOJ-KFZVCDPOSA-N
• XLogP: 1.17
• TPSA: 146.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (CID 146151378) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1CCCN(c2nccn3cnnc23)C1)n1cc(C2CC2)nn1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HJBKEQJISYJEOJ-KFZVCDPOSA-N. The full InChI is InChI=1S/C27H38N10O3/c1-27(2,3)22(37-15-20(31-33-37)18-6-7-18)26(40)36-14-19(38)11-21(36)25(39)29-12-17-5-4-9-34(13-17)23-24-32-30-16-35(24)10-8-28-23/h8,10,15-19,21-22,38H,4-7,9,11-14H2,1-3H3,(H,29,39)/t17?,19-,21+,22-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 550.67 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146151378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).