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

C29H21F3N4O4 — CID 3938918

IUPACN-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Oc5ccc(C(C)=O)cc5)cc4)cc3n2)cc1
InChIInChI=1S/C29H21F3N4O4/c1-17(37)18-3-11-22(12-4-18)40-23-13-7-20(8-14-23)33-28(38)25-16-27-34-24(19-5-9-21(39-2)10-6-19)15-26(29(30,31)32)36(27)35-25/h3-16H,1-2H3,(H,33,38)
InChIKeyDQFOBGGRXRKSQC-UHFFFAOYSA-N
MW546.51 g/mol
LogP6.67
Rot. Bonds7

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

N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3938918) has the molecular formula C29H21F3N4O4 and a molecular weight of 546.51 g/mol. Its IUPAC name is N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3938918
Molecular FormulaC29H21F3N4O4
Molecular Weight546.51 g/mol
Exact Mass546.15
IUPAC NameN-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Oc5ccc(C(C)=O)cc5)cc4)cc3n2)cc1
InChIInChI=1S/C29H21F3N4O4/c1-17(37)18-3-11-22(12-4-18)40-23-13-7-20(8-14-23)33-28(38)25-16-27-34-24(19-5-9-21(39-2)10-6-19)15-26(29(30,31)32)36(27)35-25/h3-16H,1-2H3,(H,33,38)
InChIKeyDQFOBGGRXRKSQC-UHFFFAOYSA-N
XLogP6.67
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3938918) is N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Oc5ccc(C(C)=O)cc5)cc4)cc3n2)cc1.
What is the InChIKey of N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DQFOBGGRXRKSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O4/c1-17(37)18-3-11-22(12-4-18)40-23-13-7-20(8-14-23)33-28(38)25-16-27-34-24(19-5-9-21(39-2)10-6-19)15-26(29(30,31)32)36(27)35-25/h3-16H,1-2H3,(H,33,38).
What are the key properties of N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylphenoxy)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3938918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).