5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C28H18F3N5O3 — CID 3591550

IUPAC5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc5oc(-c6ccccc6)nc5c4)cc3n2)cc1
InChIInChI=1S/C28H18F3N5O3/c1-38-19-10-7-16(8-11-19)20-14-24(28(29,30)31)36-25(33-20)15-22(35-36)26(37)32-18-9-12-23-21(13-18)34-27(39-23)17-5-3-2-4-6-17/h2-15H,1H3,(H,32,37)
InChIKeyASWPYINPVMTVEE-UHFFFAOYSA-N
MW529.48 g/mol
LogP6.48
Rot. Bonds5

About 5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3591550) has the molecular formula C28H18F3N5O3 and a molecular weight of 529.48 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3591550
Molecular FormulaC28H18F3N5O3
Molecular Weight529.48 g/mol
Exact Mass529.14
IUPAC Name5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc5oc(-c6ccccc6)nc5c4)cc3n2)cc1
InChIInChI=1S/C28H18F3N5O3/c1-38-19-10-7-16(8-11-19)20-14-24(28(29,30)31)36-25(33-20)15-22(35-36)26(37)32-18-9-12-23-21(13-18)34-27(39-23)17-5-3-2-4-6-17/h2-15H,1H3,(H,32,37)
InChIKeyASWPYINPVMTVEE-UHFFFAOYSA-N
XLogP6.48
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3591550) is 5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc5oc(-c6ccccc6)nc5c4)cc3n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ASWPYINPVMTVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N5O3/c1-38-19-10-7-16(8-11-19)20-14-24(28(29,30)31)36-25(33-20)15-22(35-36)26(37)32-18-9-12-23-21(13-18)34-27(39-23)17-5-3-2-4-6-17/h2-15H,1H3,(H,32,37).
What are the key properties of 5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 529.48 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3591550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).