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

C28H19F3N4O3 — CID 69192081

IUPAC2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C28H19F3N4O3/c1-16-21(9-4-10-22(16)27(37)38)23-15-33-35-24(11-12-32-25(23)35)17-5-3-8-20(14-17)34-26(36)18-6-2-7-19(13-18)28(29,30)31/h2-15H,1H3,(H,34,36)(H,37,38)
InChIKeyVWFIVIBNBZCJLQ-UHFFFAOYSA-N
MW516.48 g/mol
LogP6.34
Rot. Bonds5

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

2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (PubChem CID 69192081) has the molecular formula C28H19F3N4O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is 2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
PubChem CID69192081
Molecular FormulaC28H19F3N4O3
Molecular Weight516.48 g/mol
Exact Mass516.14
IUPAC Name2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C28H19F3N4O3/c1-16-21(9-4-10-22(16)27(37)38)23-15-33-35-24(11-12-32-25(23)35)17-5-3-8-20(14-17)34-26(36)18-6-2-7-19(13-18)28(29,30)31/h2-15H,1H3,(H,34,36)(H,37,38)
InChIKeyVWFIVIBNBZCJLQ-UHFFFAOYSA-N
XLogP6.34
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (CID 69192081) is 2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is Cc1c(C(=O)O)cccc1-c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of 2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The InChIKey is VWFIVIBNBZCJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O3/c1-16-21(9-4-10-22(16)27(37)38)23-15-33-35-24(11-12-32-25(23)35)17-5-3-8-20(14-17)34-26(36)18-6-2-7-19(13-18)28(29,30)31/h2-15H,1H3,(H,34,36)(H,37,38).
What are the key properties of 2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid has a molecular weight of 516.48 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 69192081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).