N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine

C26H19F2N5O2S — CID 162510947

About N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine

N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine (PubChem CID 162510947) has the molecular formula C26H19F2N5O2S and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine
• PubChem CID: 162510947
• Molecular Formula: C26H19F2N5O2S
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.12
• IUPAC Name: N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine
• SMILES: C=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccnnc4)c3c2)cnc1OC)c1ccc(F)cc1F
• InChI: InChI=1S/C26H19F2N5O2S/c1-35-26-24(33-36(2,34)25-6-4-19(27)13-22(25)28)12-18(14-30-26)16-3-5-23-21(11-16)20(8-9-29-23)17-7-10-31-32-15-17/h3-15H,2H2,1H3,(H,33,34)
• InChIKey: WQEUGSAFJRVUPO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine?

The IUPAC name of N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine (CID 162510947) is N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine.

What is the SMILES notation for N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine?

The canonical SMILES for N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine is C=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccnnc4)c3c2)cnc1OC)c1ccc(F)cc1F.

What is the InChIKey of N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine?

The InChIKey is WQEUGSAFJRVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2S/c1-35-26-24(33-36(2,34)25-6-4-19(27)13-22(25)28)12-18(14-30-26)16-3-5-23-21(11-16)20(8-9-29-23)17-7-10-31-32-15-17/h3-15H,2H2,1H3,(H,33,34).

What are the key properties of N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine?

N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine has a molecular weight of 503.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine is sourced from PubChem (CID 162510947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).