4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide

C26H28BrFN6O5 — CID 126593061

About 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide

4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide (PubChem CID 126593061) has the molecular formula C26H28BrFN6O5 and a molecular weight of 603.45 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide
• PubChem CID: 126593061
• Molecular Formula: C26H28BrFN6O5
• Molecular Weight: 603.45 g/mol
• Exact Mass: 602.13
• IUPAC Name: 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide
• SMILES: O=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)Nc2ccc(-c3cnn(C[C@@H](O)CO)c3)cc2)CC1
• InChI: InChI=1S/C26H28BrFN6O5/c27-22-11-20(5-6-23(22)28)30-25(32-39)24(37)17-7-9-33(10-8-17)26(38)31-19-3-1-16(2-4-19)18-12-29-34(13-18)14-21(36)15-35/h1-6,11-13,17,21,35-36,39H,7-10,14-15H2,(H,30,32)(H,31,38)/t21-/m1/s1
• InChIKey: JQVGAKZGXFHRLO-OAQYLSRUSA-N
• XLogP: 3.33
• TPSA: 152.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.45
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide (CID 126593061) is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide is O=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)Nc2ccc(-c3cnn(C[C@@H](O)CO)c3)cc2)CC1.

What is the InChIKey of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide?

The InChIKey is JQVGAKZGXFHRLO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28BrFN6O5/c27-22-11-20(5-6-23(22)28)30-25(32-39)24(37)17-7-9-33(10-8-17)26(38)31-19-3-1-16(2-4-19)18-12-29-34(13-18)14-21(36)15-35/h1-6,11-13,17,21,35-36,39H,7-10,14-15H2,(H,30,32)(H,31,38)/t21-/m1/s1.

What are the key properties of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide?

4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide has a molecular weight of 603.45 g/mol, XLogP of 3.33, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 126593061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).