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

C28H19ClF3N5O4 — CID 164515554

IUPAC7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)cn(C)c12
InChIInChI=1S/C28H19ClF3N5O4/c1-14-35-21-10-16(28(30,31)32)9-15(12-33)23(21)26(38)37(14)7-8-41-22-4-3-17(29)11-19(22)18-5-6-34-24-20(27(39)40)13-36(2)25(18)24/h3-6,9-11,13H,7-8H2,1-2H3,(H,39,40)
InChIKeySUMRKNWRWVPDTO-UHFFFAOYSA-N
MW581.94 g/mol
LogP5.58
Rot. Bonds6

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

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515554) has the molecular formula C28H19ClF3N5O4 and a molecular weight of 581.94 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID164515554
Molecular FormulaC28H19ClF3N5O4
Molecular Weight581.94 g/mol
Exact Mass581.11
IUPAC Name7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)cn(C)c12
InChIInChI=1S/C28H19ClF3N5O4/c1-14-35-21-10-16(28(30,31)32)9-15(12-33)23(21)26(38)37(14)7-8-41-22-4-3-17(29)11-19(22)18-5-6-34-24-20(27(39)40)13-36(2)25(18)24/h3-6,9-11,13H,7-8H2,1-2H3,(H,39,40)
InChIKeySUMRKNWRWVPDTO-UHFFFAOYSA-N
XLogP5.58
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.94
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid 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-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-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]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 164515554) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-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]-1-methylpyrrolo[3,2-b]pyridine-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]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)cn(C)c12.
What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is SUMRKNWRWVPDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N5O4/c1-14-35-21-10-16(28(30,31)32)9-15(12-33)23(21)26(38)37(14)7-8-41-22-4-3-17(29)11-19(22)18-5-6-34-24-20(27(39)40)13-36(2)25(18)24/h3-6,9-11,13H,7-8H2,1-2H3,(H,39,40).
What are the key properties of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid?
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 581.94 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).