2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine

C31H31F3N6OS — CID 24759642

About 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine

2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine (PubChem CID 24759642) has the molecular formula C31H31F3N6OS and a molecular weight of 592.69 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine
• PubChem CID: 24759642
• Molecular Formula: C31H31F3N6OS
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.22
• IUPAC Name: 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine
• SMILES: FC(F)(F)C(NCc1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1)c1ccccn1
• InChI: InChI=1S/C31H31F3N6OS/c32-31(33,34)29(28-6-2-3-11-35-28)36-18-26-16-23(21-42-26)27-19-38-40-20-24(17-37-30(27)40)22-7-9-25(10-8-22)41-15-14-39-12-4-1-5-13-39/h2-3,6-11,16-17,19-21,29,36H,1,4-5,12-15,18H2
• InChIKey: PCFQRMRRNNJGFV-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 67.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine?

The IUPAC name of 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine (CID 24759642) is 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine.

What is the SMILES notation for 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine?

The canonical SMILES for 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine is FC(F)(F)C(NCc1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1)c1ccccn1.

What is the InChIKey of 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine?

The InChIKey is PCFQRMRRNNJGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6OS/c32-31(33,34)29(28-6-2-3-11-35-28)36-18-26-16-23(21-42-26)27-19-38-40-20-24(17-37-30(27)40)22-7-9-25(10-8-22)41-15-14-39-12-4-1-5-13-39/h2-3,6-11,16-17,19-21,29,36H,1,4-5,12-15,18H2.

What are the key properties of 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine?

2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine has a molecular weight of 592.69 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine is sourced from PubChem (CID 24759642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).