(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide

C25H23ClF3N5O3 — CID 122191942

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide (PubChem CID 122191942) has the molecular formula C25H23ClF3N5O3 and a molecular weight of 533.94 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
• PubChem CID: 122191942
• Molecular Formula: C25H23ClF3N5O3
• Molecular Weight: 533.94 g/mol
• Exact Mass: 533.14
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
• SMILES: O=C(/C=C/CN1CC(F)(F)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
• InChI: InChI=1S/C25H23ClF3N5O3/c26-18-8-15(3-4-19(18)27)32-24-17-9-21(33-23(35)2-1-6-34-12-25(28,29)13-34)22(10-20(17)30-14-31-24)37-16-5-7-36-11-16/h1-4,8-10,14,16H,5-7,11-13H2,(H,33,35)(H,30,31,32)/b2-1+/t16-/m0/s1
• InChIKey: PPEZEEAPLYITCF-PYKQWIPUSA-N
• XLogP: 4.78
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.94
LogP ≤ 5	4.78
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 (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide (CID 122191942) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide is O=C(/C=C/CN1CC(F)(F)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide?

The InChIKey is PPEZEEAPLYITCF-PYKQWIPUSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3/c26-18-8-15(3-4-19(18)27)32-24-17-9-21(33-23(35)2-1-6-34-12-25(28,29)13-34)22(10-20(17)30-14-31-24)37-16-5-7-36-11-16/h1-4,8-10,14,16H,5-7,11-13H2,(H,33,35)(H,30,31,32)/b2-1+/t16-/m0/s1.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide has a molecular weight of 533.94 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide is sourced from PubChem (CID 122191942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).