4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide

C28H30BrFN6O3 — CID 126592772

About 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide

4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide (PubChem CID 126592772) has the molecular formula C28H30BrFN6O3 and a molecular weight of 597.49 g/mol. Its IUPAC name is 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
• PubChem CID: 126592772
• Molecular Formula: C28H30BrFN6O3
• Molecular Weight: 597.49 g/mol
• Exact Mass: 596.15
• IUPAC Name: 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
• SMILES: N/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCN(C(=O)Nc2ccc(-c3cnn(C4CCCCO4)c3)cc2)CC1
• InChI: InChI=1S/C28H30BrFN6O3/c29-23-15-22(8-9-24(23)30)33-27(31)26(37)19-10-12-35(13-11-19)28(38)34-21-6-4-18(5-7-21)20-16-32-36(17-20)25-3-1-2-14-39-25/h4-9,15-17,19,25H,1-3,10-14H2,(H2,31,33)(H,34,38)
• InChIKey: DIRDDOILRCOECM-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 114.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.49
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide (CID 126592772) is 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide is N/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCN(C(=O)Nc2ccc(-c3cnn(C4CCCCO4)c3)cc2)CC1.

What is the InChIKey of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide?

The InChIKey is DIRDDOILRCOECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrFN6O3/c29-23-15-22(8-9-24(23)30)33-27(31)26(37)19-10-12-35(13-11-19)28(38)34-21-6-4-18(5-7-21)20-16-32-36(17-20)25-3-1-2-14-39-25/h4-9,15-17,19,25H,1-3,10-14H2,(H2,31,33)(H,34,38).

What are the key properties of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide?

4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide has a molecular weight of 597.49 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 126592772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).