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

C35H35ClFN5O3 — CID 59495099

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

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-propylpiperidin-4-ylidene)acetamide (PubChem CID 59495099) has the molecular formula C35H35ClFN5O3 and a molecular weight of 628.15 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-propylpiperidin-4-ylidene)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-propylpiperidin-4-ylidene)acetamide
• PubChem CID: 59495099
• Molecular Formula: C35H35ClFN5O3
• Molecular Weight: 628.15 g/mol
• Exact Mass: 627.24
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-propylpiperidin-4-ylidene)acetamide
• SMILES: CCCN1CCC(=CC(=O)Nc2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c(C#N)cnc3cc2OCC)CC1
• InChI: InChI=1S/C35H35ClFN5O3/c1-3-12-42-13-10-23(11-14-42)16-34(43)41-31-18-28-30(19-33(31)44-4-2)39-21-25(20-38)35(28)40-27-8-9-32(29(36)17-27)45-22-24-6-5-7-26(37)15-24/h5-9,15-19,21H,3-4,10-14,22H2,1-2H3,(H,39,40)(H,41,43)
• InChIKey: WJWXVUDZRZMSFW-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.15
LogP ≤ 5	7.99
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-propylpiperidin-4-ylidene)acetamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-propylpiperidin-4-ylidene)acetamide (CID 59495099) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-propylpiperidin-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-propylpiperidin-4-ylidene)acetamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-propylpiperidin-4-ylidene)acetamide is CCCN1CCC(=CC(=O)Nc2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c(C#N)cnc3cc2OCC)CC1.

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

The InChIKey is WJWXVUDZRZMSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN5O3/c1-3-12-42-13-10-23(11-14-42)16-34(43)41-31-18-28-30(19-33(31)44-4-2)39-21-25(20-38)35(28)40-27-8-9-32(29(36)17-27)45-22-24-6-5-7-26(37)15-24/h5-9,15-19,21H,3-4,10-14,22H2,1-2H3,(H,39,40)(H,41,43).

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

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-propylpiperidin-4-ylidene)acetamide has a molecular weight of 628.15 g/mol, XLogP of 7.99, 11 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-propylpiperidin-4-ylidene)acetamide is sourced from PubChem (CID 59495099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).