2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C26H31BN4O3 — CID 59166503

About 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 59166503) has the molecular formula C26H31BN4O3 and a molecular weight of 458.37 g/mol. Its IUPAC name is 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 59166503
• Molecular Formula: C26H31BN4O3
• Molecular Weight: 458.37 g/mol
• Exact Mass: 458.25
• IUPAC Name: 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC1(C)OB(c2ccc(-c3cnc([C@@H]4CCCN4C(=O)Cc4cccnc4)[nH]3)cc2)OC1(C)C
• InChI: InChI=1S/C26H31BN4O3/c1-25(2)26(3,4)34-27(33-25)20-11-9-19(10-12-20)21-17-29-24(30-21)22-8-6-14-31(22)23(32)15-18-7-5-13-28-16-18/h5,7,9-13,16-17,22H,6,8,14-15H2,1-4H3,(H,29,30)/t22-/m0/s1
• InChIKey: DYPTXUGLSGDUGI-QFIPXVFZSA-N
• XLogP: 3.68
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 59166503) is 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is CC1(C)OB(c2ccc(-c3cnc([C@@H]4CCCN4C(=O)Cc4cccnc4)[nH]3)cc2)OC1(C)C.

What is the InChIKey of 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is DYPTXUGLSGDUGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31BN4O3/c1-25(2)26(3,4)34-27(33-25)20-11-9-19(10-12-20)21-17-29-24(30-21)22-8-6-14-31(22)23(32)15-18-7-5-13-28-16-18/h5,7,9-13,16-17,22H,6,8,14-15H2,1-4H3,(H,29,30)/t22-/m0/s1.

What are the key properties of 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 458.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59166503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).