(2R)-5-(2-cyclopentylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine

C22H25F5N4OS — CID 129076739

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

(2R)-5-(2-cyclopentylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine (PubChem CID 129076739) has the molecular formula C22H25F5N4OS and a molecular weight of 488.53 g/mol. Its IUPAC name is (2R)-5-(2-cyclopentylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine.

Molecular Properties

• Compound Name: (2R)-5-(2-cyclopentylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine
• PubChem CID: 129076739
• Molecular Formula: C22H25F5N4OS
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.17
• IUPAC Name: (2R)-5-(2-cyclopentylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine
• SMILES: NC1CC(N2Cc3cn(SC4CCCC4)nc3C2)C(C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
• InChI: InChI=1S/C22H25F5N4OS/c23-13-5-6-16(24)15(7-13)20-17(28)8-19(21(32-20)22(25,26)27)30-9-12-10-31(29-18(12)11-30)33-14-3-1-2-4-14/h5-7,10,14,17,19-21H,1-4,8-9,11,28H2/t17?,19?,20-,21?/m1/s1
• InChIKey: UXEOIQVRRIKFLP-GPKCRJCHSA-N
• XLogP: 4.70
• TPSA: 56.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-5-(2-cyclopentylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine (CID 129076739) is (2R)-5-(2-cyclopentylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine.

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

The canonical SMILES for (2R)-5-(2-cyclopentylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine is NC1CC(N2Cc3cn(SC4CCCC4)nc3C2)C(C(F)(F)F)O[C@@H]1c1cc(F)ccc1F.

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

The InChIKey is UXEOIQVRRIKFLP-GPKCRJCHSA-N. The full InChI is InChI=1S/C22H25F5N4OS/c23-13-5-6-16(24)15(7-13)20-17(28)8-19(21(32-20)22(25,26)27)30-9-12-10-31(29-18(12)11-30)33-14-3-1-2-4-14/h5-7,10,14,17,19-21H,1-4,8-9,11,28H2/t17?,19?,20-,21?/m1/s1.

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

(2R)-5-(2-cyclopentylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine has a molecular weight of 488.53 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(2-cyclopentylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine is sourced from PubChem (CID 129076739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).