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

C18H19F3N4O5S — CID 66810547

IUPAC[(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@@H](c3cc(F)c(F)cc3F)[C@@H](NC(=O)O)C1)C2
InChIInChI=1S/C18H19F3N4O5S/c1-31(28,29)25-6-9-5-24(7-16(9)23-25)10-2-15(22-18(26)27)17(30-8-10)11-3-13(20)14(21)4-12(11)19/h3-4,6,10,15,17,22H,2,5,7-8H2,1H3,(H,26,27)/t10-,15+,17+/m1/s1
InChIKeyXHSHLQKSHRITRF-PHEKWQANSA-N
MW460.43 g/mol
LogP1.59
Rot. Bonds4

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

[(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid (PubChem CID 66810547) has the molecular formula C18H19F3N4O5S and a molecular weight of 460.43 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid
PubChem CID66810547
Molecular FormulaC18H19F3N4O5S
Molecular Weight460.43 g/mol
Exact Mass460.10
IUPAC Name[(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@@H](c3cc(F)c(F)cc3F)[C@@H](NC(=O)O)C1)C2
InChIInChI=1S/C18H19F3N4O5S/c1-31(28,29)25-6-9-5-24(7-16(9)23-25)10-2-15(22-18(26)27)17(30-8-10)11-3-13(20)14(21)4-12(11)19/h3-4,6,10,15,17,22H,2,5,7-8H2,1H3,(H,26,27)/t10-,15+,17+/m1/s1
InChIKeyXHSHLQKSHRITRF-PHEKWQANSA-N
XLogP1.59
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 51.59
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 [(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid?
The IUPAC name of [(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid (CID 66810547) is [(2S,3S,5R)-5-(2-methylsulfonyl-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 [(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid is CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@@H](c3cc(F)c(F)cc3F)[C@@H](NC(=O)O)C1)C2.
What is the InChIKey of [(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid?
The InChIKey is XHSHLQKSHRITRF-PHEKWQANSA-N. The full InChI is InChI=1S/C18H19F3N4O5S/c1-31(28,29)25-6-9-5-24(7-16(9)23-25)10-2-15(22-18(26)27)17(30-8-10)11-3-13(20)14(21)4-12(11)19/h3-4,6,10,15,17,22H,2,5,7-8H2,1H3,(H,26,27)/t10-,15+,17+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid?
[(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid has a molecular weight of 460.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 66810547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).