N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide

C27H21ClFN5O3 — CID 85471289

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide (PubChem CID 85471289) has the molecular formula C27H21ClFN5O3 and a molecular weight of 517.95 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
• PubChem CID: 85471289
• Molecular Formula: C27H21ClFN5O3
• Molecular Weight: 517.95 g/mol
• Exact Mass: 517.13
• IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC
• InChI: InChI=1S/C27H21ClFN5O3/c1-3-36-25-12-22-20(11-23(25)34-27(35)16(2)29)26(17(13-30)14-32-22)33-18-7-8-24(21(28)10-18)37-15-19-6-4-5-9-31-19/h4-12,14H,2-3,15H2,1H3,(H,32,33)(H,34,35)
• InChIKey: FOJWQDDMTZZILM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.95
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide (CID 85471289) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.

What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide?

The InChIKey is FOJWQDDMTZZILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O3/c1-3-36-25-12-22-20(11-23(25)34-27(35)16(2)29)26(17(13-30)14-32-22)33-18-7-8-24(21(28)10-18)37-15-19-6-4-5-9-31-19/h4-12,14H,2-3,15H2,1H3,(H,32,33)(H,34,35).

What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide?

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide has a molecular weight of 517.95 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 85471289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).