tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane

C25H33F5N4O3S — CID 144979048

About tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane

tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane (PubChem CID 144979048) has the molecular formula C25H33F5N4O3S and a molecular weight of 564.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane
• PubChem CID: 144979048
• Molecular Formula: C25H33F5N4O3S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.22
• IUPAC Name: tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane
• SMILES: CC.CSn1cc2c(n1)CN(C1CC(NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)OC1C(F)(F)F)C2
• InChI: InChI=1S/C23H27F5N4O3S.C2H6/c1-22(2,3)35-21(33)29-16-8-18(31-9-12-10-32(36-4)30-17(12)11-31)20(23(26,27)28)34-19(16)14-7-13(24)5-6-15(14)25;1-2/h5-7,10,16,18-20H,8-9,11H2,1-4H3,(H,29,33);1-2H3/t16?,18?,19-,20?;/m1./s1
• InChIKey: MFKAOBJNYFYTAP-IKAPUSSISA-N
• XLogP: 5.98
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane?

The IUPAC name of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane (CID 144979048) is tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane is CC.CSn1cc2c(n1)CN(C1CC(NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)OC1C(F)(F)F)C2.

What is the InChIKey of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane?

The InChIKey is MFKAOBJNYFYTAP-IKAPUSSISA-N. The full InChI is InChI=1S/C23H27F5N4O3S.C2H6/c1-22(2,3)35-21(33)29-16-8-18(31-9-12-10-32(36-4)30-17(12)11-31)20(23(26,27)28)34-19(16)14-7-13(24)5-6-15(14)25;1-2/h5-7,10,16,18-20H,8-9,11H2,1-4H3,(H,29,33);1-2H3/t16?,18?,19-,20?;/m1./s1.

What are the key properties of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane?

tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane has a molecular weight of 564.62 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamate;ethane is sourced from PubChem (CID 144979048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).