N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C32H23F3N4O3S — CID 3107087

About N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3107087) has the molecular formula C32H23F3N4O3S and a molecular weight of 600.62 g/mol. Its IUPAC name is N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 3107087
• Molecular Formula: C32H23F3N4O3S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.14
• IUPAC Name: N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccccc1Oc1cc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc(Oc2ccccc2C)c1
• InChI: InChI=1S/C32H23F3N4O3S/c1-19-8-3-5-10-26(19)41-22-14-21(15-23(16-22)42-27-11-6-4-9-20(27)2)36-31(40)25-18-30-37-24(28-12-7-13-43-28)17-29(32(33,34)35)39(30)38-25/h3-18H,1-2H3,(H,36,40)
• InChIKey: VCFKQGOUSKNXKP-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3107087) is N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccccc1Oc1cc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc(Oc2ccccc2C)c1.

What is the InChIKey of N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is VCFKQGOUSKNXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N4O3S/c1-19-8-3-5-10-26(19)41-22-14-21(15-23(16-22)42-27-11-6-4-9-20(27)2)36-31(40)25-18-30-37-24(28-12-7-13-43-28)17-29(32(33,34)35)39(30)38-25/h3-18H,1-2H3,(H,36,40).

What are the key properties of N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 600.62 g/mol, XLogP of 8.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3107087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).