1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide

C25H27F3N8OS — CID 153331607

About 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide

1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide (PubChem CID 153331607) has the molecular formula C25H27F3N8OS and a molecular weight of 544.61 g/mol. Its IUPAC name is 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide.

Molecular Properties

• Compound Name: 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide
• PubChem CID: 153331607
• Molecular Formula: C25H27F3N8OS
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.20
• IUPAC Name: 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide
• SMILES: O=S1CC2(CC(N3CCN(c4ccnc(-c5cnc6ccc(C(F)(F)F)cn56)n4)CC3)C2)C1.c1cn[nH]c1
• InChI: InChI=1S/C22H23F3N6OS.C3H4N2/c23-22(24,25)15-1-2-18-27-11-17(31(18)12-15)20-26-4-3-19(28-20)30-7-5-29(6-8-30)16-9-21(10-16)13-33(32)14-21;1-2-4-5-3-1/h1-4,11-12,16H,5-10,13-14H2;1-3H,(H,4,5)
• InChIKey: OBFVVTVRQKZUJK-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide?

The IUPAC name of 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide (CID 153331607) is 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide.

What is the SMILES notation for 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide?

The canonical SMILES for 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide is O=S1CC2(CC(N3CCN(c4ccnc(-c5cnc6ccc(C(F)(F)F)cn56)n4)CC3)C2)C1.c1cn[nH]c1.

What is the InChIKey of 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide?

The InChIKey is OBFVVTVRQKZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6OS.C3H4N2/c23-22(24,25)15-1-2-18-27-11-17(31(18)12-15)20-26-4-3-19(28-20)30-7-5-29(6-8-30)16-9-21(10-16)13-33(32)14-21;1-2-4-5-3-1/h1-4,11-12,16H,5-10,13-14H2;1-3H,(H,4,5).

What are the key properties of 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide?

1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide has a molecular weight of 544.61 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-pyrazole;6-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ4-thiaspiro[3.3]heptane 2-oxide is sourced from PubChem (CID 153331607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).