(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine

C21H28F2N6OS2 — CID 144959245

About (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine

(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine (PubChem CID 144959245) has the molecular formula C21H28F2N6OS2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine.

Molecular Properties

• Compound Name: (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
• PubChem CID: 144959245
• Molecular Formula: C21H28F2N6OS2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.17
• IUPAC Name: (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
• SMILES: CSN1CCN(Sn2cc3c(n2)CN(C2CO[C@H](c4cc(F)ccc4F)C(N)C2)C3)CC1
• InChI: InChI=1S/C21H28F2N6OS2/c1-31-27-4-6-28(7-5-27)32-29-11-14-10-26(12-20(14)25-29)16-9-19(24)21(30-13-16)17-8-15(22)2-3-18(17)23/h2-3,8,11,16,19,21H,4-7,9-10,12-13,24H2,1H3/t16?,19?,21-/m1/s1
• InChIKey: KQCMXAYOFGOPBE-VFIGECHUSA-N
• XLogP: 2.64
• TPSA: 62.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?

The IUPAC name of (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine (CID 144959245) is (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine.

What is the SMILES notation for (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?

The canonical SMILES for (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine is CSN1CCN(Sn2cc3c(n2)CN(C2CO[C@H](c4cc(F)ccc4F)C(N)C2)C3)CC1.

What is the InChIKey of (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?

The InChIKey is KQCMXAYOFGOPBE-VFIGECHUSA-N. The full InChI is InChI=1S/C21H28F2N6OS2/c1-31-27-4-6-28(7-5-27)32-29-11-14-10-26(12-20(14)25-29)16-9-19(24)21(30-13-16)17-8-15(22)2-3-18(17)23/h2-3,8,11,16,19,21H,4-7,9-10,12-13,24H2,1H3/t16?,19?,21-/m1/s1.

What are the key properties of (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?

(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine has a molecular weight of 482.63 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine is sourced from PubChem (CID 144959245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).