4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid

C25H16ClF3N4O4 — CID 164515305

IUPAC4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc(C(=O)O)c1
InChIInChI=1S/C25H16ClF3N4O4/c1-13-32-19-10-16(25(27,28)29)8-15(12-30)22(19)23(34)33(13)6-7-37-21-3-2-17(26)11-18(21)14-4-5-31-20(9-14)24(35)36/h2-5,8-11H,6-7H2,1H3,(H,35,36)
InChIKeyAOFPDEBSQVEEEV-UHFFFAOYSA-N
MW528.87 g/mol
LogP5.09
Rot. Bonds6

About 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid

4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid (PubChem CID 164515305) has the molecular formula C25H16ClF3N4O4 and a molecular weight of 528.87 g/mol. Its IUPAC name is 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid
PubChem CID164515305
Molecular FormulaC25H16ClF3N4O4
Molecular Weight528.87 g/mol
Exact Mass528.08
IUPAC Name4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc(C(=O)O)c1
InChIInChI=1S/C25H16ClF3N4O4/c1-13-32-19-10-16(25(27,28)29)8-15(12-30)22(19)23(34)33(13)6-7-37-21-3-2-17(26)11-18(21)14-4-5-31-20(9-14)24(35)36/h2-5,8-11H,6-7H2,1H3,(H,35,36)
InChIKeyAOFPDEBSQVEEEV-UHFFFAOYSA-N
XLogP5.09
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.87
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid (CID 164515305) is 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid?
The InChIKey is AOFPDEBSQVEEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O4/c1-13-32-19-10-16(25(27,28)29)8-15(12-30)22(19)23(34)33(13)6-7-37-21-3-2-17(26)11-18(21)14-4-5-31-20(9-14)24(35)36/h2-5,8-11H,6-7H2,1H3,(H,35,36).
What are the key properties of 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid?
4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid has a molecular weight of 528.87 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164515305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).