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

C29H22F2N6O3 — CID 137256162

About N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylpyrazol-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-methylpyrazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 137256162) has the molecular formula C29H22F2N6O3 and a molecular weight of 540.53 g/mol. Its IUPAC name is N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylpyrazol-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-methylpyrazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• PubChem CID: 137256162
• Molecular Formula: C29H22F2N6O3
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.17
• IUPAC Name: N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylpyrazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• SMILES: [H]/N=C/C=C1\NC=C(c2cnn(C)c2)C=C1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
• InChI: InChI=1S/C29H22F2N6O3/c1-36-17-19(16-34-36)18-13-27(25(10-11-32)33-15-18)40-26-9-6-21(14-24(26)31)35-28(38)23-3-2-12-37(29(23)39)22-7-4-20(30)5-8-22/h2-17,32-33H,1H3,(H,35,38)/b25-10-,32-11+
• InChIKey: DSDOIYSMBGGYPQ-CHYAWUCXSA-N
• XLogP: 4.54
• TPSA: 114.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	4.54
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-methylpyrazol-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-methylpyrazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 137256162) is N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is [H]/N=C/C=C1\NC=C(c2cnn(C)c2)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-methylpyrazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The InChIKey is DSDOIYSMBGGYPQ-CHYAWUCXSA-N. The full InChI is InChI=1S/C29H22F2N6O3/c1-36-17-19(16-34-36)18-13-27(25(10-11-32)33-15-18)40-26-9-6-21(14-24(26)31)35-28(38)23-3-2-12-37(29(23)39)22-7-4-20(30)5-8-22/h2-17,32-33H,1H3,(H,35,38)/b25-10-,32-11+.

What are the key properties of N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylpyrazol-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-methylpyrazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 540.53 g/mol, XLogP of 4.54, 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-methylpyrazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 137256162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).