N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide

C34H33ClFN5O3 — CID 59495151

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide (PubChem CID 59495151) has the molecular formula C34H33ClFN5O3 and a molecular weight of 614.12 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
• PubChem CID: 59495151
• Molecular Formula: C34H33ClFN5O3
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.23
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C=C1CCN(CC)CC1
• InChI: InChI=1S/C34H33ClFN5O3/c1-3-41-12-10-22(11-13-41)15-33(42)40-30-17-27-29(18-32(30)43-4-2)38-20-24(19-37)34(27)39-26-8-9-31(28(35)16-26)44-21-23-6-5-7-25(36)14-23/h5-9,14-18,20H,3-4,10-13,21H2,1-2H3,(H,38,39)(H,40,42)
• InChIKey: DLJWSQMHPWMCGM-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	7.60
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-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide (CID 59495151) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C=C1CCN(CC)CC1.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide?

The InChIKey is DLJWSQMHPWMCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN5O3/c1-3-41-12-10-22(11-13-41)15-33(42)40-30-17-27-29(18-32(30)43-4-2)38-20-24(19-37)34(27)39-26-8-9-31(28(35)16-26)44-21-23-6-5-7-25(36)14-23/h5-9,14-18,20H,3-4,10-13,21H2,1-2H3,(H,38,39)(H,40,42).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide has a molecular weight of 614.12 g/mol, XLogP of 7.60, 10 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-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide is sourced from PubChem (CID 59495151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).