3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid

C22H14F6N4O2 — CID 150470253

IUPAC3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)ccn1
InChIInChI=1S/C22H14F6N4O2/c23-21(24,25)14-3-1-12(2-4-14)17-10-18(22(26,27)28)32-20(31-17)16(11-30-32)13-7-8-29-15(9-13)5-6-19(33)34/h1-4,7-11H,5-6H2,(H,33,34)
InChIKeyHRQLGFBDMPOSDU-UHFFFAOYSA-N
MW480.37 g/mol
LogP5.51
Rot. Bonds5

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

3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid (PubChem CID 150470253) has the molecular formula C22H14F6N4O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is 3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid
PubChem CID150470253
Molecular FormulaC22H14F6N4O2
Molecular Weight480.37 g/mol
Exact Mass480.10
IUPAC Name3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)ccn1
InChIInChI=1S/C22H14F6N4O2/c23-21(24,25)14-3-1-12(2-4-14)17-10-18(22(26,27)28)32-20(31-17)16(11-30-32)13-7-8-29-15(9-13)5-6-19(33)34/h1-4,7-11H,5-6H2,(H,33,34)
InChIKeyHRQLGFBDMPOSDU-UHFFFAOYSA-N
XLogP5.51
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid (CID 150470253) is 3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid is O=C(O)CCc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)ccn1.
What is the InChIKey of 3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid?
The InChIKey is HRQLGFBDMPOSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O2/c23-21(24,25)14-3-1-12(2-4-14)17-10-18(22(26,27)28)32-20(31-17)16(11-30-32)13-7-8-29-15(9-13)5-6-19(33)34/h1-4,7-11H,5-6H2,(H,33,34).
What are the key properties of 3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid?
3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid has a molecular weight of 480.37 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 150470253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).