(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine

C16H18F2N4O — CID 68845950

IUPAC(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESN[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H18F2N4O/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(8-23-16)22-6-9-5-20-21-15(9)7-22/h1-3,5,11,14,16H,4,6-8,19H2,(H,20,21)/t11-,14-,16+/m0/s1
InChIKeyJFUBTJMMAHQVJI-HZUKXOBISA-N
MW320.34 g/mol
LogP1.86
Rot. Bonds2

About (2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine

(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (PubChem CID 68845950) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is (2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
PubChem CID68845950
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESN[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H18F2N4O/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(8-23-16)22-6-9-5-20-21-15(9)7-22/h1-3,5,11,14,16H,4,6-8,19H2,(H,20,21)/t11-,14-,16+/m0/s1
InChIKeyJFUBTJMMAHQVJI-HZUKXOBISA-N
XLogP1.86
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (CID 68845950) is (2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is N[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The InChIKey is JFUBTJMMAHQVJI-HZUKXOBISA-N. The full InChI is InChI=1S/C16H18F2N4O/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(8-23-16)22-6-9-5-20-21-15(9)7-22/h1-3,5,11,14,16H,4,6-8,19H2,(H,20,21)/t11-,14-,16+/m0/s1.
What are the key properties of (2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine has a molecular weight of 320.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 68845950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).