5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide

C24H32BrN7O4 — CID 146151071

About 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide

5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide (PubChem CID 146151071) has the molecular formula C24H32BrN7O4 and a molecular weight of 562.47 g/mol. Its IUPAC name is 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide
• PubChem CID: 146151071
• Molecular Formula: C24H32BrN7O4
• Molecular Weight: 562.47 g/mol
• Exact Mass: 561.17
• IUPAC Name: 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCCNC(=O)c1ccc(Br)cn1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C24H32BrN7O4/c1-24(2,3)20(32-13-18(29-30-32)14-4-5-14)23(36)31-12-16(33)10-19(31)22(35)27-9-8-26-21(34)17-7-6-15(25)11-28-17/h6-7,11,13-14,16,19-20,33H,4-5,8-10,12H2,1-3H3,(H,26,34)(H,27,35)/t16-,19+,20-/m1/s1
• InChIKey: SOFIFADNGXQYQD-LSTHTHJFSA-N
• XLogP: 1.41
• TPSA: 142.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide?

The IUPAC name of 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide (CID 146151071) is 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide?

The canonical SMILES for 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCCNC(=O)c1ccc(Br)cn1)n1cc(C2CC2)nn1.

What is the InChIKey of 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide?

The InChIKey is SOFIFADNGXQYQD-LSTHTHJFSA-N. The full InChI is InChI=1S/C24H32BrN7O4/c1-24(2,3)20(32-13-18(29-30-32)14-4-5-14)23(36)31-12-16(33)10-19(31)22(35)27-9-8-26-21(34)17-7-6-15(25)11-28-17/h6-7,11,13-14,16,19-20,33H,4-5,8-10,12H2,1-3H3,(H,26,34)(H,27,35)/t16-,19+,20-/m1/s1.

What are the key properties of 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide?

5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide has a molecular weight of 562.47 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 146151071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).