3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

C25H20ClF4N5O5S — CID 155129793

IUPAC3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC(F)(F)F)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIInChI=1S/C25H20ClF4N5O5S/c1-13(22(36)31-2)11-35-12-33-19-5-3-14(7-17(19)24(35)37)15-8-20(23(32-10-15)40-25(28,29)30)34-41(38,39)21-6-4-16(27)9-18(21)26/h3-10,12-13,34H,11H2,1-2H3,(H,31,36)
InChIKeyYMWWATLOXLVNQU-UHFFFAOYSA-N
MW613.98 g/mol
LogP4.33
Rot. Bonds8

About 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 155129793) has the molecular formula C25H20ClF4N5O5S and a molecular weight of 613.98 g/mol. Its IUPAC name is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
PubChem CID155129793
Molecular FormulaC25H20ClF4N5O5S
Molecular Weight613.98 g/mol
Exact Mass613.08
IUPAC Name3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC(F)(F)F)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIInChI=1S/C25H20ClF4N5O5S/c1-13(22(36)31-2)11-35-12-33-19-5-3-14(7-17(19)24(35)37)15-8-20(23(32-10-15)40-25(28,29)30)34-41(38,39)21-6-4-16(27)9-18(21)26/h3-10,12-13,34H,11H2,1-2H3,(H,31,36)
InChIKeyYMWWATLOXLVNQU-UHFFFAOYSA-N
XLogP4.33
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.98
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide 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 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 155129793) is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC(F)(F)F)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O.
What is the InChIKey of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is YMWWATLOXLVNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O5S/c1-13(22(36)31-2)11-35-12-33-19-5-3-14(7-17(19)24(35)37)15-8-20(23(32-10-15)40-25(28,29)30)34-41(38,39)21-6-4-16(27)9-18(21)26/h3-10,12-13,34H,11H2,1-2H3,(H,31,36).
What are the key properties of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 613.98 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethoxy)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 155129793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).