4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid

C24H20F6N4O3 — CID 129030803

IUPAC4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn2c1N(c1ccc(C(F)(F)F)cc1)CCC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H20F6N4O3/c1-13(14-3-5-15(6-4-14)22(36)37)31-20(35)18-19(24(28,29)30)32-34-12-2-11-33(21(18)34)17-9-7-16(8-10-17)23(25,26)27/h3-10,13H,2,11-12H2,1H3,(H,31,35)(H,36,37)
InChIKeyFJEJVYMWYLLYOU-UHFFFAOYSA-N
MW526.44 g/mol
LogP5.65
Rot. Bonds5

About 4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid

4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030803) has the molecular formula C24H20F6N4O3 and a molecular weight of 526.44 g/mol. Its IUPAC name is 4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030803
Molecular FormulaC24H20F6N4O3
Molecular Weight526.44 g/mol
Exact Mass526.14
IUPAC Name4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn2c1N(c1ccc(C(F)(F)F)cc1)CCC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H20F6N4O3/c1-13(14-3-5-15(6-4-14)22(36)37)31-20(35)18-19(24(28,29)30)32-34-12-2-11-33(21(18)34)17-9-7-16(8-10-17)23(25,26)27/h3-10,13H,2,11-12H2,1H3,(H,31,35)(H,36,37)
InChIKeyFJEJVYMWYLLYOU-UHFFFAOYSA-N
XLogP5.65
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid (CID 129030803) is 4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(C(F)(F)F)nn2c1N(c1ccc(C(F)(F)F)cc1)CCC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is FJEJVYMWYLLYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N4O3/c1-13(14-3-5-15(6-4-14)22(36)37)31-20(35)18-19(24(28,29)30)32-34-12-2-11-33(21(18)34)17-9-7-16(8-10-17)23(25,26)27/h3-10,13H,2,11-12H2,1H3,(H,31,35)(H,36,37).
What are the key properties of 4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 526.44 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).