6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine

C30H33F3N4O — CID 157036593

About 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine

6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 157036593) has the molecular formula C30H33F3N4O and a molecular weight of 522.62 g/mol. Its IUPAC name is 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine
• PubChem CID: 157036593
• Molecular Formula: C30H33F3N4O
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine
• SMILES: CC(C)C(c1cccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c1)C(F)(F)F
• InChI: InChI=1S/C30H33F3N4O/c1-21(2)28(30(31,32)33)24-8-6-7-23(17-24)27-19-35-37-20-25(18-34-29(27)37)22-9-11-26(12-10-22)38-16-15-36-13-4-3-5-14-36/h6-12,17-21,28H,3-5,13-16H2,1-2H3
• InChIKey: XHMBGKYNSVPTPY-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 42.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 157036593) is 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine is CC(C)C(c1cccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c1)C(F)(F)F.

What is the InChIKey of 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine?

The InChIKey is XHMBGKYNSVPTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O/c1-21(2)28(30(31,32)33)24-8-6-7-23(17-24)27-19-35-37-20-25(18-34-29(27)37)22-9-11-26(12-10-22)38-16-15-36-13-4-3-5-14-36/h6-12,17-21,28H,3-5,13-16H2,1-2H3.

What are the key properties of 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine?

6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 522.62 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 157036593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).