tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid

C23H27F5N4O5S — CID 175424964

About tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid

tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid (PubChem CID 175424964) has the molecular formula C23H27F5N4O5S and a molecular weight of 567.56 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid
• PubChem CID: 175424964
• Molecular Formula: C23H27F5N4O5S
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.17
• IUPAC Name: tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid
• SMILES: [2H][C@@]1(N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N(C(=O)O)C(C)(C)C)[C@@H](c2cc(F)ccc2F)O[C@@H]1C(F)(F)F
• InChI: InChI=1S/C23H27F5N4O5S/c1-22(2,3)32(21(33)34)17-8-18(30-9-12-10-31(38(4,35)36)29-16(12)11-30)20(23(26,27)28)37-19(17)14-7-13(24)5-6-15(14)25/h5-7,10,17-20H,8-9,11H2,1-4H3,(H,33,34)/t17-,18+,19+,20-/m0/s1/i18D
• InChIKey: DPZIAHZIMMYRMY-FKGYVEAZSA-N
• XLogP: 3.89
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid (CID 175424964) is tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid is [2H][C@@]1(N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N(C(=O)O)C(C)(C)C)[C@@H](c2cc(F)ccc2F)O[C@@H]1C(F)(F)F.

What is the InChIKey of tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid?

The InChIKey is DPZIAHZIMMYRMY-FKGYVEAZSA-N. The full InChI is InChI=1S/C23H27F5N4O5S/c1-22(2,3)32(21(33)34)17-8-18(30-9-12-10-31(38(4,35)36)29-16(12)11-30)20(23(26,27)28)37-19(17)14-7-13(24)5-6-15(14)25/h5-7,10,17-20H,8-9,11H2,1-4H3,(H,33,34)/t17-,18+,19+,20-/m0/s1/i18D.

What are the key properties of tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid?

tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid has a molecular weight of 567.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R,3S,5R,6S)-5-deuterio-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 175424964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).