N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C28H19F2N5O3S — CID 137256193

About N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 137256193) has the molecular formula C28H19F2N5O3S and a molecular weight of 543.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• PubChem CID: 137256193
• Molecular Formula: C28H19F2N5O3S
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.12
• IUPAC Name: N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• SMILES: [H]/N=C/C=C1\NC=C(c2cscn2)C=C1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
• InChI: InChI=1S/C28H19F2N5O3S/c29-18-3-6-20(7-4-18)35-11-1-2-21(28(35)37)27(36)34-19-5-8-25(22(30)13-19)38-26-12-17(24-15-39-16-33-24)14-32-23(26)9-10-31/h1-16,31-32H,(H,34,36)/b23-9-,31-10+
• InChIKey: WAKRQQZPPILEDQ-AGDUQGKPSA-N
• XLogP: 5.26
• TPSA: 109.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 137256193) is N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is [H]/N=C/C=C1\NC=C(c2cscn2)C=C1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F.

What is the InChIKey of N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The InChIKey is WAKRQQZPPILEDQ-AGDUQGKPSA-N. The full InChI is InChI=1S/C28H19F2N5O3S/c29-18-3-6-20(7-4-18)35-11-1-2-21(28(35)37)27(36)34-19-5-8-25(22(30)13-19)38-26-12-17(24-15-39-16-33-24)14-32-23(26)9-10-31/h1-16,31-32H,(H,34,36)/b23-9-,31-10+.

What are the key properties of N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 543.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 137256193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).