3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

C26H22F4N8 — CID 139344857

About 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139344857) has the molecular formula C26H22F4N8 and a molecular weight of 522.51 g/mol. Its IUPAC name is 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• PubChem CID: 139344857
• Molecular Formula: C26H22F4N8
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.19
• IUPAC Name: 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• SMILES: Fc1ccc(CN2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)CC2c2cn[nH]c2)cc1
• InChI: InChI=1S/C26H22F4N8/c27-20-4-1-17(2-5-20)14-36-9-10-37(16-22(36)18-11-33-34-12-18)24-7-8-31-25(35-24)21-13-32-23-6-3-19(15-38(21)23)26(28,29)30/h1-8,11-13,15,22H,9-10,14,16H2,(H,33,34)
• InChIKey: LOVQUDPMBSRFRU-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 78.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?

The IUPAC name of 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139344857) is 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

What is the SMILES notation for 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?

The canonical SMILES for 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is Fc1ccc(CN2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)CC2c2cn[nH]c2)cc1.

What is the InChIKey of 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?

The InChIKey is LOVQUDPMBSRFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N8/c27-20-4-1-17(2-5-20)14-36-9-10-37(16-22(36)18-11-33-34-12-18)24-7-8-31-25(35-24)21-13-32-23-6-3-19(15-38(21)23)26(28,29)30/h1-8,11-13,15,22H,9-10,14,16H2,(H,33,34).

What are the key properties of 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?

3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 522.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).