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

C26H34F2N4O6S — CID 174771400

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

tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid (PubChem CID 174771400) has the molecular formula C26H34F2N4O6S and a molecular weight of 568.64 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid
• PubChem CID: 174771400
• Molecular Formula: C26H34F2N4O6S
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.22
• IUPAC Name: tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCOCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
• InChI: InChI=1S/C26H34F2N4O6S/c1-26(2,3)32(25(33)34)23-11-18(15-38-24(23)20-10-17(27)4-5-21(20)28)30-12-16-13-31(29-22(16)14-30)39(35,36)19-6-8-37-9-7-19/h4-5,10,13,18-19,23-24H,6-9,11-12,14-15H2,1-3H3,(H,33,34)/t18-,23+,24-/m1/s1
• InChIKey: XVIZRUFDUSZCTR-PUZWTLIVSA-N
• XLogP: 3.51
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid (CID 174771400) is tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid.

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

The canonical SMILES for tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCOCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F.

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

The InChIKey is XVIZRUFDUSZCTR-PUZWTLIVSA-N. The full InChI is InChI=1S/C26H34F2N4O6S/c1-26(2,3)32(25(33)34)23-11-18(15-38-24(23)20-10-17(27)4-5-21(20)28)30-12-16-13-31(29-22(16)14-30)39(35,36)19-6-8-37-9-7-19/h4-5,10,13,18-19,23-24H,6-9,11-12,14-15H2,1-3H3,(H,33,34)/t18-,23+,24-/m1/s1.

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

tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid has a molecular weight of 568.64 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid is sourced from PubChem (CID 174771400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).