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

C20H21F3N4O5S — CID 66810530

IUPAC[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N4O5S/c21-14-5-16(23)15(22)4-13(14)19-17(24-20(28)29)3-11(9-32-19)26-6-10-7-27(25-18(10)8-26)33(30,31)12-1-2-12/h4-5,7,11-12,17,19,24H,1-3,6,8-9H2,(H,28,29)/t11-,17+,19-/m1/s1
InChIKeyFKPRVSROJZPUEE-XTDINYQCSA-N
MW486.47 g/mol
LogP2.12
Rot. Bonds5

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

[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid (PubChem CID 66810530) has the molecular formula C20H21F3N4O5S and a molecular weight of 486.47 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid
PubChem CID66810530
Molecular FormulaC20H21F3N4O5S
Molecular Weight486.47 g/mol
Exact Mass486.12
IUPAC Name[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N4O5S/c21-14-5-16(23)15(22)4-13(14)19-17(24-20(28)29)3-11(9-32-19)26-6-10-7-27(25-18(10)8-26)33(30,31)12-1-2-12/h4-5,7,11-12,17,19,24H,1-3,6,8-9H2,(H,28,29)/t11-,17+,19-/m1/s1
InChIKeyFKPRVSROJZPUEE-XTDINYQCSA-N
XLogP2.12
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid?
The IUPAC name of [(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid (CID 66810530) is [(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid?
The canonical SMILES for [(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid is O=C(O)N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of [(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid?
The InChIKey is FKPRVSROJZPUEE-XTDINYQCSA-N. The full InChI is InChI=1S/C20H21F3N4O5S/c21-14-5-16(23)15(22)4-13(14)19-17(24-20(28)29)3-11(9-32-19)26-6-10-7-27(25-18(10)8-26)33(30,31)12-1-2-12/h4-5,7,11-12,17,19,24H,1-3,6,8-9H2,(H,28,29)/t11-,17+,19-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid?
[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid has a molecular weight of 486.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 66810530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).