(2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid

C25H22F3N3O2 — CID 66963484

IUPAC(2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
SMILESCCC[C@@](Cc1ccccc1)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C25H22F3N3O2/c1-2-13-24(23(32)33,15-17-6-4-3-5-7-17)21-12-14-29-22-20(16-30-31(21)22)18-8-10-19(11-9-18)25(26,27)28/h3-12,14,16H,2,13,15H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyRZYFXPUUPHVQGY-DEOSSOPVSA-N
MW453.46 g/mol
LogP5.78
Rot. Bonds7

About (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid

(2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid (PubChem CID 66963484) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
PubChem CID66963484
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name(2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
SMILESCCC[C@@](Cc1ccccc1)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C25H22F3N3O2/c1-2-13-24(23(32)33,15-17-6-4-3-5-7-17)21-12-14-29-22-20(16-30-31(21)22)18-8-10-19(11-9-18)25(26,27)28/h3-12,14,16H,2,13,15H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyRZYFXPUUPHVQGY-DEOSSOPVSA-N
XLogP5.78
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic 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 (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?
The IUPAC name of (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid (CID 66963484) is (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid.
What is the SMILES notation for (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?
The canonical SMILES for (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid is CCC[C@@](Cc1ccccc1)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?
The InChIKey is RZYFXPUUPHVQGY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-2-13-24(23(32)33,15-17-6-4-3-5-7-17)21-12-14-29-22-20(16-30-31(21)22)18-8-10-19(11-9-18)25(26,27)28/h3-12,14,16H,2,13,15H2,1H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?
(2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid has a molecular weight of 453.46 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid is sourced from PubChem (CID 66963484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).