(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide

C25H19ClFN7O2 — CID 174673758

About (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide (PubChem CID 174673758) has the molecular formula C25H19ClFN7O2 and a molecular weight of 503.93 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide
• PubChem CID: 174673758
• Molecular Formula: C25H19ClFN7O2
• Molecular Weight: 503.93 g/mol
• Exact Mass: 503.13
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide
• SMILES: N#Cc1cnc2cc(Oc3cccnc3)c(NC(=O)/C=C/CNN)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C25H19ClFN7O2/c26-19-9-16(5-6-20(19)27)33-25-15(12-28)13-31-21-11-23(36-17-3-1-7-30-14-17)22(10-18(21)25)34-24(35)4-2-8-32-29/h1-7,9-11,13-14,32H,8,29H2,(H,31,33)(H,34,35)/b4-2+
• InChIKey: KOAOBKZVMMJSCI-DUXPYHPUSA-N
• XLogP: 4.79
• TPSA: 137.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.93
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide (CID 174673758) is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide is N#Cc1cnc2cc(Oc3cccnc3)c(NC(=O)/C=C/CNN)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide?

The InChIKey is KOAOBKZVMMJSCI-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H19ClFN7O2/c26-19-9-16(5-6-20(19)27)33-25-15(12-28)13-31-21-11-23(36-17-3-1-7-30-14-17)22(10-18(21)25)34-24(35)4-2-8-32-29/h1-7,9-11,13-14,32H,8,29H2,(H,31,33)(H,34,35)/b4-2+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide has a molecular weight of 503.93 g/mol, XLogP of 4.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide is sourced from PubChem (CID 174673758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).