N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide

C27H21ClFN5O3 — CID 85471261

About N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide

N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide (PubChem CID 85471261) has the molecular formula C27H21ClFN5O3 and a molecular weight of 517.95 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
• PubChem CID: 85471261
• Molecular Formula: C27H21ClFN5O3
• Molecular Weight: 517.95 g/mol
• Exact Mass: 517.13
• IUPAC Name: N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cc2c(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c(C#N)cnc2cc1OCC
• InChI: InChI=1S/C27H21ClFN5O3/c1-4-36-25-11-22-20(10-23(25)34-27(35)16(3)29)26(17(12-30)13-32-22)33-18-6-8-24(21(28)9-18)37-19-7-5-15(2)31-14-19/h5-11,13-14H,3-4H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: KQGPYGRKDBYUBP-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.95
LogP ≤ 5	6.82
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-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide (CID 85471261) is N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide.

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

The canonical SMILES for N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc2c(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c(C#N)cnc2cc1OCC.

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

The InChIKey is KQGPYGRKDBYUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O3/c1-4-36-25-11-22-20(10-23(25)34-27(35)16(3)29)26(17(12-30)13-32-22)33-18-6-8-24(21(28)9-18)37-19-7-5-15(2)31-14-19/h5-11,13-14H,3-4H2,1-2H3,(H,32,33)(H,34,35).

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

N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide has a molecular weight of 517.95 g/mol, XLogP of 6.82, 8 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-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 85471261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).