[(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate

C18H19F3N4O3 — CID 67128092

IUPAC[(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate
SMILESCn1ncc2c1CN([C@H]1CO[C@@H](c3cc(F)c(F)cc3F)[C@@H](OC(N)=O)C1)C2
InChIInChI=1S/C18H19F3N4O3/c1-24-15-7-25(6-9(15)5-23-24)10-2-16(28-18(22)26)17(27-8-10)11-3-13(20)14(21)4-12(11)19/h3-5,10,16-17H,2,6-8H2,1H3,(H2,22,26)/t10-,16+,17+/m1/s1
InChIKeyZFRMBQRCMIRHJW-YKJXYISPSA-N
MW396.37 g/mol
LogP2.15
Rot. Bonds3

About [(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate

[(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate (PubChem CID 67128092) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate
PubChem CID67128092
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name[(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate
SMILESCn1ncc2c1CN([C@H]1CO[C@@H](c3cc(F)c(F)cc3F)[C@@H](OC(N)=O)C1)C2
InChIInChI=1S/C18H19F3N4O3/c1-24-15-7-25(6-9(15)5-23-24)10-2-16(28-18(22)26)17(27-8-10)11-3-13(20)14(21)4-12(11)19/h3-5,10,16-17H,2,6-8H2,1H3,(H2,22,26)/t10-,16+,17+/m1/s1
InChIKeyZFRMBQRCMIRHJW-YKJXYISPSA-N
XLogP2.15
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate?
The IUPAC name of [(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate (CID 67128092) is [(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate.
What is the SMILES notation for [(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate?
The canonical SMILES for [(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate is Cn1ncc2c1CN([C@H]1CO[C@@H](c3cc(F)c(F)cc3F)[C@@H](OC(N)=O)C1)C2.
What is the InChIKey of [(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate?
The InChIKey is ZFRMBQRCMIRHJW-YKJXYISPSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-24-15-7-25(6-9(15)5-23-24)10-2-16(28-18(22)26)17(27-8-10)11-3-13(20)14(21)4-12(11)19/h3-5,10,16-17H,2,6-8H2,1H3,(H2,22,26)/t10-,16+,17+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate?
[(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate has a molecular weight of 396.37 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate is sourced from PubChem (CID 67128092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).