N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C30H22F2N6O3 — CID 123837784

About N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 123837784) has the molecular formula C30H22F2N6O3 and a molecular weight of 552.54 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• PubChem CID: 123837784
• Molecular Formula: C30H22F2N6O3
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.17
• IUPAC Name: N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• SMILES: [H]/N=C/Cc1ncc(Nc2ccccn2)cc1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
• InChI: InChI=1S/C30H22F2N6O3/c31-19-6-9-22(10-7-19)38-15-3-4-23(30(38)40)29(39)37-20-8-11-26(24(32)16-20)41-27-17-21(18-35-25(27)12-13-33)36-28-5-1-2-14-34-28/h1-11,13-18,33H,12H2,(H,34,36)(H,37,39)/b33-13+
• InChIKey: DHBBFOCVFAPPDI-IIHBXENTSA-N
• XLogP: 5.89
• TPSA: 121.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	5.89
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-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 123837784) is N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is [H]/N=C/Cc1ncc(Nc2ccccn2)cc1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F.

What is the InChIKey of N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The InChIKey is DHBBFOCVFAPPDI-IIHBXENTSA-N. The full InChI is InChI=1S/C30H22F2N6O3/c31-19-6-9-22(10-7-19)38-15-3-4-23(30(38)40)29(39)37-20-8-11-26(24(32)16-20)41-27-17-21(18-35-25(27)12-13-33)36-28-5-1-2-14-34-28/h1-11,13-18,33H,12H2,(H,34,36)(H,37,39)/b33-13+.

What are the key properties of N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 552.54 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 123837784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).