[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone

C22H25F5N6OS — CID 166919322

About [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone (PubChem CID 166919322) has the molecular formula C22H25F5N6OS and a molecular weight of 516.54 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
• PubChem CID: 166919322
• Molecular Formula: C22H25F5N6OS
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.17
• IUPAC Name: [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
• SMILES: O=C(c1n[nH]c2c1CN(SN1CCNCC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
• InChI: InChI=1S/C22H25F5N6OS/c23-16-2-1-14(18(19(16)24)22(25,26)27)13-3-7-31(8-4-13)21(34)20-15-11-33(12-17(15)29-30-20)35-32-9-5-28-6-10-32/h1-2,13,28H,3-12H2,(H,29,30)
• InChIKey: COIBTRDRZDYAON-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 67.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?

The IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone (CID 166919322) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone.

What is the SMILES notation for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?

The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CN(SN1CCNCC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1.

What is the InChIKey of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?

The InChIKey is COIBTRDRZDYAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N6OS/c23-16-2-1-14(18(19(16)24)22(25,26)27)13-3-7-31(8-4-13)21(34)20-15-11-33(12-17(15)29-30-20)35-32-9-5-28-6-10-32/h1-2,13,28H,3-12H2,(H,29,30).

What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone has a molecular weight of 516.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone is sourced from PubChem (CID 166919322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).