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

C₂₅H₂₅F₃N₈OS — CID 153331568

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

6-[2-(1H-pyrazol-4-yl)-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 153331568) has the molecular formula C₂₅H₂₅F₃N₈OS and a molecular weight of 542.59 g/mol. Its IUPAC name is 6-[2-(1H-pyrazol-4-yl)-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: 6-[2-(1H-pyrazol-4-yl)-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: 153331568
• Molecular Formula: C₂₅H₂₅F₃N₈OS
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.18
• IUPAC Name: 6-[2-(1H-pyrazol-4-yl)-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)CC3c3cn[nH]c3)C2)C1
• InChI: InChI=1S/C25H25F3N8OS/c26-25(27,28)17-1-2-21-30-11-19(36(21)12-17)23-29-4-3-22(33-23)34-5-6-35(20(13-34)16-9-31-32-10-16)18-7-24(8-18)14-38(37)15-24/h1-4,9-12,18,20H,5-8,13-15H2,(H,31,32)
• InChIKey: MKDBJYSUQUBENZ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1H-pyrazol-4-yl)-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 6-[2-(1H-pyrazol-4-yl)-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 153331568) is 6-[2-(1H-pyrazol-4-yl)-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 6-[2-(1H-pyrazol-4-yl)-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 6-[2-(1H-pyrazol-4-yl)-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)CC3c3cn[nH]c3)C2)C1.

What is the InChIKey of 6-[2-(1H-pyrazol-4-yl)-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 MKDBJYSUQUBENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8OS/c26-25(27,28)17-1-2-21-30-11-19(36(21)12-17)23-29-4-3-22(33-23)34-5-6-35(20(13-34)16-9-31-32-10-16)18-7-24(8-18)14-38(37)15-24/h1-4,9-12,18,20H,5-8,13-15H2,(H,31,32).

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

6-[2-(1H-pyrazol-4-yl)-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 542.59 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(1H-pyrazol-4-yl)-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 153331568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153331568 — identifiers, structure, computed properties (public domain)

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