7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C26H16ClF3N6O4 — CID 164515876

About 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 164515876) has the molecular formula C26H16ClF3N6O4 and a molecular weight of 568.90 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 164515876
• Molecular Formula: C26H16ClF3N6O4
• Molecular Weight: 568.90 g/mol
• Exact Mass: 568.09
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)cnn12
• InChI: InChI=1S/C26H16ClF3N6O4/c1-13-34-19-9-15(26(28,29)30)8-14(11-31)22(19)24(37)35(13)6-7-40-21-3-2-16(27)10-17(21)20-4-5-32-23-18(25(38)39)12-33-36(20)23/h2-5,8-10,12H,6-7H2,1H3,(H,38,39)
• InChIKey: VJLYSILWNZRRLE-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.90
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 164515876) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)cnn12.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is VJLYSILWNZRRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N6O4/c1-13-34-19-9-15(26(28,29)30)8-14(11-31)22(19)24(37)35(13)6-7-40-21-3-2-16(27)10-17(21)20-4-5-32-23-18(25(38)39)12-33-36(20)23/h2-5,8-10,12H,6-7H2,1H3,(H,38,39).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 568.90 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 164515876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).