3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid

C35H28ClF3N6O4 — CID 164515616

IUPAC3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid
SMILESCc1nc2cc(C(F)(F)F)c(N3CCN(c4ccncc4)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C35H28ClF3N6O4/c1-21-42-29-19-28(35(37,38)39)32(44-13-11-43(12-14-44)25-7-9-41-10-8-25)27(20-40)31(29)33(46)45(21)15-16-49-30-6-5-24(36)18-26(30)22-3-2-4-23(17-22)34(47)48/h2-10,17-19H,11-16H2,1H3,(H,47,48)
InChIKeyZNGCQQUQPCQLCA-UHFFFAOYSA-N
MW689.09 g/mol
LogP6.41
Rot. Bonds8

About 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid

3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid (PubChem CID 164515616) has the molecular formula C35H28ClF3N6O4 and a molecular weight of 689.09 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid
PubChem CID164515616
Molecular FormulaC35H28ClF3N6O4
Molecular Weight689.09 g/mol
Exact Mass688.18
IUPAC Name3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid
SMILESCc1nc2cc(C(F)(F)F)c(N3CCN(c4ccncc4)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C35H28ClF3N6O4/c1-21-42-29-19-28(35(37,38)39)32(44-13-11-43(12-14-44)25-7-9-41-10-8-25)27(20-40)31(29)33(46)45(21)15-16-49-30-6-5-24(36)18-26(30)22-3-2-4-23(17-22)34(47)48/h2-10,17-19H,11-16H2,1H3,(H,47,48)
InChIKeyZNGCQQUQPCQLCA-UHFFFAOYSA-N
XLogP6.41
TPSA124.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.09
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid?
The IUPAC name of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid (CID 164515616) is 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid is Cc1nc2cc(C(F)(F)F)c(N3CCN(c4ccncc4)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid?
The InChIKey is ZNGCQQUQPCQLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClF3N6O4/c1-21-42-29-19-28(35(37,38)39)32(44-13-11-43(12-14-44)25-7-9-41-10-8-25)27(20-40)31(29)33(46)45(21)15-16-49-30-6-5-24(36)18-26(30)22-3-2-4-23(17-22)34(47)48/h2-10,17-19H,11-16H2,1H3,(H,47,48).
What are the key properties of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid?
3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid has a molecular weight of 689.09 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 164515616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).