methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate

C28H19F3N4O3 — CID 69131734

IUPACmethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIInChI=1S/C28H19F3N4O3/c1-38-27(37)18-10-8-17(9-11-18)23-16-33-35-24(12-13-32-25(23)35)19-4-3-7-22(15-19)34-26(36)20-5-2-6-21(14-20)28(29,30)31/h2-16H,1H3,(H,34,36)
InChIKeyIJPNSQDYEXIHNQ-UHFFFAOYSA-N
MW516.48 g/mol
LogP6.12
Rot. Bonds5

About methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate

methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate (PubChem CID 69131734) has the molecular formula C28H19F3N4O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
PubChem CID69131734
Molecular FormulaC28H19F3N4O3
Molecular Weight516.48 g/mol
Exact Mass516.14
IUPAC Namemethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIInChI=1S/C28H19F3N4O3/c1-38-27(37)18-10-8-17(9-11-18)23-16-33-35-24(12-13-32-25(23)35)19-4-3-7-22(15-19)34-26(36)20-5-2-6-21(14-20)28(29,30)31/h2-16H,1H3,(H,34,36)
InChIKeyIJPNSQDYEXIHNQ-UHFFFAOYSA-N
XLogP6.12
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The IUPAC name of methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate (CID 69131734) is methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate is COC(=O)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1.
What is the InChIKey of methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The InChIKey is IJPNSQDYEXIHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O3/c1-38-27(37)18-10-8-17(9-11-18)23-16-33-35-24(12-13-32-25(23)35)19-4-3-7-22(15-19)34-26(36)20-5-2-6-21(14-20)28(29,30)31/h2-16H,1H3,(H,34,36).
What are the key properties of methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate has a molecular weight of 516.48 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 69131734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).