7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one

C24H18ClF6N3O2 — CID 166548311

IUPAC7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one
SMILESO=c1nc(N(CC(F)F)c2cc(F)cc(C#CC3(C(F)(F)F)CC3)c2)c2ccc(Cl)cc2n1CCO
InChIInChI=1S/C24H18ClF6N3O2/c25-15-1-2-18-19(11-15)33(7-8-35)22(36)32-21(18)34(13-20(27)28)17-10-14(9-16(26)12-17)3-4-23(5-6-23)24(29,30)31/h1-2,9-12,20,35H,5-8,13H2
InChIKeyDWNUBGMTPPRUBR-UHFFFAOYSA-N
MW529.87 g/mol
LogP5.28
Rot. Bonds6

About 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one

7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one (PubChem CID 166548311) has the molecular formula C24H18ClF6N3O2 and a molecular weight of 529.87 g/mol. Its IUPAC name is 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one.

Molecular Properties

Compound Name7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one
PubChem CID166548311
Molecular FormulaC24H18ClF6N3O2
Molecular Weight529.87 g/mol
Exact Mass529.10
IUPAC Name7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one
SMILESO=c1nc(N(CC(F)F)c2cc(F)cc(C#CC3(C(F)(F)F)CC3)c2)c2ccc(Cl)cc2n1CCO
InChIInChI=1S/C24H18ClF6N3O2/c25-15-1-2-18-19(11-15)33(7-8-35)22(36)32-21(18)34(13-20(27)28)17-10-14(9-16(26)12-17)3-4-23(5-6-23)24(29,30)31/h1-2,9-12,20,35H,5-8,13H2
InChIKeyDWNUBGMTPPRUBR-UHFFFAOYSA-N
XLogP5.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.87
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one?
The IUPAC name of 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one (CID 166548311) is 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one.
What is the SMILES notation for 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one?
The canonical SMILES for 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one is O=c1nc(N(CC(F)F)c2cc(F)cc(C#CC3(C(F)(F)F)CC3)c2)c2ccc(Cl)cc2n1CCO.
What is the InChIKey of 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one?
The InChIKey is DWNUBGMTPPRUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF6N3O2/c25-15-1-2-18-19(11-15)33(7-8-35)22(36)32-21(18)34(13-20(27)28)17-10-14(9-16(26)12-17)3-4-23(5-6-23)24(29,30)31/h1-2,9-12,20,35H,5-8,13H2.
What are the key properties of 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one?
7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one has a molecular weight of 529.87 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[N-(2,2-difluoroethyl)-3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1-(2-hydroxyethyl)quinazolin-2-one is sourced from PubChem (CID 166548311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).