4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

C27H26ClFN4O4 — CID 68685031

About 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 68685031) has the molecular formula C27H26ClFN4O4 and a molecular weight of 524.98 g/mol. Its IUPAC name is 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• PubChem CID: 68685031
• Molecular Formula: C27H26ClFN4O4
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.16
• IUPAC Name: 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• SMILES: O=C(C=Cc1cccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)c1)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C27H26ClFN4O4/c28-23-17-20(5-6-24(23)29)32-26(34)7-4-19-2-1-3-21(16-19)37-22-8-9-30-25(18-22)27(35)31-10-11-33-12-14-36-15-13-33/h1-9,16-18H,10-15H2,(H,31,35)(H,32,34)
• InChIKey: QORWPHWEVMVGCV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The IUPAC name of 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 68685031) is 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is O=C(C=Cc1cccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)c1)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The InChIKey is QORWPHWEVMVGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4/c28-23-17-20(5-6-24(23)29)32-26(34)7-4-19-2-1-3-21(16-19)37-22-8-9-30-25(18-22)27(35)31-10-11-33-12-14-36-15-13-33/h1-9,16-18H,10-15H2,(H,31,35)(H,32,34).

What are the key properties of 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 524.98 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 68685031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).