4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C28H28F3N5O2 — CID 24759535

About 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 24759535) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 24759535
• Molecular Formula: C28H28F3N5O2
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.22
• IUPAC Name: 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: O=C(NCC(F)(F)F)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cc1
• InChI: InChI=1S/C28H28F3N5O2/c29-28(30,31)19-33-27(37)22-6-4-21(5-7-22)25-17-34-36-18-23(16-32-26(25)36)20-8-10-24(11-9-20)38-15-14-35-12-2-1-3-13-35/h4-11,16-18H,1-3,12-15,19H2,(H,33,37)
• InChIKey: BGIRISVHUNWATJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 24759535) is 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cc1.

What is the InChIKey of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is BGIRISVHUNWATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c29-28(30,31)19-33-27(37)22-6-4-21(5-7-22)25-17-34-36-18-23(16-32-26(25)36)20-8-10-24(11-9-20)38-15-14-35-12-2-1-3-13-35/h4-11,16-18H,1-3,12-15,19H2,(H,33,37).

What are the key properties of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?

4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 523.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 24759535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).