N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide

C25H22BrCl2FN4O — CID 58201596

About N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide

N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide (PubChem CID 58201596) has the molecular formula C25H22BrCl2FN4O and a molecular weight of 564.29 g/mol. Its IUPAC name is N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide
• PubChem CID: 58201596
• Molecular Formula: C25H22BrCl2FN4O
• Molecular Weight: 564.29 g/mol
• Exact Mass: 562.03
• IUPAC Name: N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide
• SMILES: O=C(Nc1cc(F)c(Br)nc1C1CCN(C/C=C/c2ccc(Cl)cc2)CC1)c1ccnc(Cl)c1
• InChI: InChI=1S/C25H22BrCl2FN4O/c26-24-20(29)15-21(31-25(34)18-7-10-30-22(28)14-18)23(32-24)17-8-12-33(13-9-17)11-1-2-16-3-5-19(27)6-4-16/h1-7,10,14-15,17H,8-9,11-13H2,(H,31,34)/b2-1+
• InChIKey: ZCBOUZKJOGAYQT-OWOJBTEDSA-N
• XLogP: 6.83
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.29
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide?

The IUPAC name of N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide (CID 58201596) is N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide.

What is the SMILES notation for N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide?

The canonical SMILES for N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide is O=C(Nc1cc(F)c(Br)nc1C1CCN(C/C=C/c2ccc(Cl)cc2)CC1)c1ccnc(Cl)c1.

What is the InChIKey of N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide?

The InChIKey is ZCBOUZKJOGAYQT-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H22BrCl2FN4O/c26-24-20(29)15-21(31-25(34)18-7-10-30-22(28)14-18)23(32-24)17-8-12-33(13-9-17)11-1-2-16-3-5-19(27)6-4-16/h1-7,10,14-15,17H,8-9,11-13H2,(H,31,34)/b2-1+.

What are the key properties of N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide?

N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide has a molecular weight of 564.29 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 58201596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).