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

C20H21F5N4O5S — CID 129072955

IUPAC[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid
SMILESCCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](NC(=O)O)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
InChIInChI=1S/C20H21F5N4O5S/c1-2-35(32,33)29-8-10-7-28(9-15(10)27-29)16-6-14(26-19(30)31)17(34-18(16)20(23,24)25)12-5-11(21)3-4-13(12)22/h3-5,8,14,16-18,26H,2,6-7,9H2,1H3,(H,30,31)/t14-,16+,17+,18-/m0/s1
InChIKeyAFPXUNOVDYZUEE-HPBDAGMYSA-N
MW524.47 g/mol
LogP2.77
Rot. Bonds5

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

[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid (PubChem CID 129072955) has the molecular formula C20H21F5N4O5S and a molecular weight of 524.47 g/mol. Its IUPAC name is [(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid
PubChem CID129072955
Molecular FormulaC20H21F5N4O5S
Molecular Weight524.47 g/mol
Exact Mass524.12
IUPAC Name[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid
SMILESCCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](NC(=O)O)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
InChIInChI=1S/C20H21F5N4O5S/c1-2-35(32,33)29-8-10-7-28(9-15(10)27-29)16-6-14(26-19(30)31)17(34-18(16)20(23,24)25)12-5-11(21)3-4-13(12)22/h3-5,8,14,16-18,26H,2,6-7,9H2,1H3,(H,30,31)/t14-,16+,17+,18-/m0/s1
InChIKeyAFPXUNOVDYZUEE-HPBDAGMYSA-N
XLogP2.77
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid?
The IUPAC name of [(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid (CID 129072955) is [(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid?
The canonical SMILES for [(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid is CCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](NC(=O)O)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2.
What is the InChIKey of [(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid?
The InChIKey is AFPXUNOVDYZUEE-HPBDAGMYSA-N. The full InChI is InChI=1S/C20H21F5N4O5S/c1-2-35(32,33)29-8-10-7-28(9-15(10)27-29)16-6-14(26-19(30)31)17(34-18(16)20(23,24)25)12-5-11(21)3-4-13(12)22/h3-5,8,14,16-18,26H,2,6-7,9H2,1H3,(H,30,31)/t14-,16+,17+,18-/m0/s1.
What are the key properties of [(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid?
[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid has a molecular weight of 524.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 129072955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).