N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid

C30H35BFN7O2 — CID 21050283

About N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid

N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid (PubChem CID 21050283) has the molecular formula C30H35BFN7O2 and a molecular weight of 555.47 g/mol. Its IUPAC name is N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid
• PubChem CID: 21050283
• Molecular Formula: C30H35BFN7O2
• Molecular Weight: 555.47 g/mol
• Exact Mass: 555.29
• IUPAC Name: N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid
• SMILES: CB(O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1
• InChI: InChI=1S/C30H35BFN7O2/c1-31(41)36-28-18-21(7-13-34-28)20-37-14-8-22(9-15-37)30(40)38-16-10-24(11-17-38)39-27-6-5-23(32)19-26(27)35-29(39)25-4-2-3-12-33-25/h2-7,12-13,18-19,22,24,41H,8-11,14-17,20H2,1H3,(H,34,36)
• InChIKey: UMBYYRMCRRTFMP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid?

The IUPAC name of N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid (CID 21050283) is N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid.

What is the SMILES notation for N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid?

The canonical SMILES for N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid is CB(O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1.

What is the InChIKey of N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid?

The InChIKey is UMBYYRMCRRTFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BFN7O2/c1-31(41)36-28-18-21(7-13-34-28)20-37-14-8-22(9-15-37)30(40)38-16-10-24(11-17-38)39-27-6-5-23(32)19-26(27)35-29(39)25-4-2-3-12-33-25/h2-7,12-13,18-19,22,24,41H,8-11,14-17,20H2,1H3,(H,34,36).

What are the key properties of N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid?

N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid has a molecular weight of 555.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid is sourced from PubChem (CID 21050283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).