4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide

C23H26BrFN6O3 — CID 126593208

IUPAC4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCN(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1
InChIInChI=1S/C23H26BrFN6O3/c24-18-13-16(1-3-19(18)25)28-22(26)21(32)15-5-7-31(8-6-15)23(33)29-17-2-4-20(27-14-17)30-9-11-34-12-10-30/h1-4,13-15H,5-12H2,(H2,26,28)(H,29,33)
InChIKeyHECZRJYQIYXDCE-UHFFFAOYSA-N
MW533.40 g/mol
LogP3.32
Rot. Bonds5

About 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide

4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 126593208) has the molecular formula C23H26BrFN6O3 and a molecular weight of 533.40 g/mol. Its IUPAC name is 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
PubChem CID126593208
Molecular FormulaC23H26BrFN6O3
Molecular Weight533.40 g/mol
Exact Mass532.12
IUPAC Name4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCN(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1
InChIInChI=1S/C23H26BrFN6O3/c24-18-13-16(1-3-19(18)25)28-22(26)21(32)15-5-7-31(8-6-15)23(33)29-17-2-4-20(27-14-17)30-9-11-34-12-10-30/h1-4,13-15H,5-12H2,(H2,26,28)(H,29,33)
InChIKeyHECZRJYQIYXDCE-UHFFFAOYSA-N
XLogP3.32
TPSA113.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide (CID 126593208) is 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide is N/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCN(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1.
What is the InChIKey of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide?
The InChIKey is HECZRJYQIYXDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN6O3/c24-18-13-16(1-3-19(18)25)28-22(26)21(32)15-5-7-31(8-6-15)23(33)29-17-2-4-20(27-14-17)30-9-11-34-12-10-30/h1-4,13-15H,5-12H2,(H2,26,28)(H,29,33).
What are the key properties of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide?
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 533.40 g/mol, XLogP of 3.32, 5 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-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 126593208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).