2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid

C26H23F3N4O3 — CID 66963894

IUPAC2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C26H23F3N4O3/c1-25(14-17-6-4-3-5-7-17,24(36)32(2)16-22(34)35)21-12-13-30-23-20(15-31-33(21)23)18-8-10-19(11-9-18)26(27,28)29/h3-13,15H,14,16H2,1-2H3,(H,34,35)
InChIKeyDTIOEDHPHPNICX-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.46
Rot. Bonds7

About 2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid

2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid (PubChem CID 66963894) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid
PubChem CID66963894
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Name2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C26H23F3N4O3/c1-25(14-17-6-4-3-5-7-17,24(36)32(2)16-22(34)35)21-12-13-30-23-20(15-31-33(21)23)18-8-10-19(11-9-18)26(27,28)29/h3-13,15H,14,16H2,1-2H3,(H,34,35)
InChIKeyDTIOEDHPHPNICX-UHFFFAOYSA-N
XLogP4.46
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid (CID 66963894) is 2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid is CN(CC(=O)O)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of 2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid?
The InChIKey is DTIOEDHPHPNICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-25(14-17-6-4-3-5-7-17,24(36)32(2)16-22(34)35)21-12-13-30-23-20(15-31-33(21)23)18-8-10-19(11-9-18)26(27,28)29/h3-13,15H,14,16H2,1-2H3,(H,34,35).
What are the key properties of 2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid?
2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid has a molecular weight of 496.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 66963894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).