7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C33H25ClF6N6O4S — CID 164515855

About 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515855) has the molecular formula C33H25ClF6N6O4S and a molecular weight of 751.11 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515855
• Molecular Formula: C33H25ClF6N6O4S
• Molecular Weight: 751.11 g/mol
• Exact Mass: 750.13
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)c(N3CCN(CC(F)(F)F)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C33H25ClF6N6O4S/c1-17-43-24-13-23(33(38,39)40)28(45-8-6-44(7-9-45)16-32(35,36)37)21(14-41)26(24)30(47)46(17)10-11-50-25-3-2-18(34)12-20(25)19-4-5-42-27-22(31(48)49)15-51-29(19)27/h2-5,12-13,15H,6-11,16H2,1H3,(H,48,49)
• InChIKey: PLRUALGIYGRLED-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 124.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.11
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515855) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)c(N3CCN(CC(F)(F)F)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is PLRUALGIYGRLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF6N6O4S/c1-17-43-24-13-23(33(38,39)40)28(45-8-6-44(7-9-45)16-32(35,36)37)21(14-41)26(24)30(47)46(17)10-11-50-25-3-2-18(34)12-20(25)19-4-5-42-27-22(31(48)49)15-51-29(19)27/h2-5,12-13,15H,6-11,16H2,1H3,(H,48,49).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 751.11 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).