4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one

C23H15F8N3O — CID 167365471

IUPAC4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one
SMILES[2H]C([2H])([2H])n1c(=O)nc(N(CC(F)F)c2cc(F)cc(C#CC3(C(F)(F)F)CC3)c2)c2c(F)c(F)ccc21
InChIInChI=1S/C23H15F8N3O/c1-33-16-3-2-15(25)19(28)18(16)20(32-21(33)35)34(11-17(26)27)14-9-12(8-13(24)10-14)4-5-22(6-7-22)23(29,30)31/h2-3,8-10,17H,6-7,11H2,1H3/i1D3
InChIKeyNGEVPXMRXZGYLH-FIBGUPNXSA-N
MW504.40 g/mol
LogP5.45
Rot. Bonds5

About 4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one

4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one (PubChem CID 167365471) has the molecular formula C23H15F8N3O and a molecular weight of 504.40 g/mol. Its IUPAC name is 4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one
PubChem CID167365471
Molecular FormulaC23H15F8N3O
Molecular Weight504.40 g/mol
Exact Mass504.13
IUPAC Name4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one
SMILES[2H]C([2H])([2H])n1c(=O)nc(N(CC(F)F)c2cc(F)cc(C#CC3(C(F)(F)F)CC3)c2)c2c(F)c(F)ccc21
InChIInChI=1S/C23H15F8N3O/c1-33-16-3-2-15(25)19(28)18(16)20(32-21(33)35)34(11-17(26)27)14-9-12(8-13(24)10-14)4-5-22(6-7-22)23(29,30)31/h2-3,8-10,17H,6-7,11H2,1H3/i1D3
InChIKeyNGEVPXMRXZGYLH-FIBGUPNXSA-N
XLogP5.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one?
The IUPAC name of 4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one (CID 167365471) is 4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one.
What is the SMILES notation for 4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one?
The canonical SMILES for 4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one is [2H]C([2H])([2H])n1c(=O)nc(N(CC(F)F)c2cc(F)cc(C#CC3(C(F)(F)F)CC3)c2)c2c(F)c(F)ccc21.
What is the InChIKey of 4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one?
The InChIKey is NGEVPXMRXZGYLH-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H15F8N3O/c1-33-16-3-2-15(25)19(28)18(16)20(32-21(33)35)34(11-17(26)27)14-9-12(8-13(24)10-14)4-5-22(6-7-22)23(29,30)31/h2-3,8-10,17H,6-7,11H2,1H3/i1D3.
What are the key properties of 4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one?
4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one has a molecular weight of 504.40 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-5,6-difluoro-1-(trideuteriomethyl)quinazolin-2-one is sourced from PubChem (CID 167365471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).