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

C17H20F2N4O2 — CID 67964989

IUPAC[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol
SMILESN[C@H]1C[C@@H](N2Cc3[nH]nc(CO)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H20F2N4O2/c18-9-1-2-13(19)11(3-9)17-14(20)4-10(8-25-17)23-5-12-15(6-23)21-22-16(12)7-24/h1-3,10,14,17,24H,4-8,20H2,(H,21,22)/t10-,14+,17-/m1/s1
InChIKeyUKXNMGJLAURFNY-OVWKYPIYSA-N
MW350.37 g/mol
LogP1.35
Rot. Bonds3

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

[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol (PubChem CID 67964989) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is [5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol
PubChem CID67964989
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol
SMILESN[C@H]1C[C@@H](N2Cc3[nH]nc(CO)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H20F2N4O2/c18-9-1-2-13(19)11(3-9)17-14(20)4-10(8-25-17)23-5-12-15(6-23)21-22-16(12)7-24/h1-3,10,14,17,24H,4-8,20H2,(H,21,22)/t10-,14+,17-/m1/s1
InChIKeyUKXNMGJLAURFNY-OVWKYPIYSA-N
XLogP1.35
TPSA87.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol?
The IUPAC name of [5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol (CID 67964989) is [5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol.
What is the SMILES notation for [5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol?
The canonical SMILES for [5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol is N[C@H]1C[C@@H](N2Cc3[nH]nc(CO)c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of [5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol?
The InChIKey is UKXNMGJLAURFNY-OVWKYPIYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c18-9-1-2-13(19)11(3-9)17-14(20)4-10(8-25-17)23-5-12-15(6-23)21-22-16(12)7-24/h1-3,10,14,17,24H,4-8,20H2,(H,21,22)/t10-,14+,17-/m1/s1.
What are the key properties of [5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol?
[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol has a molecular weight of 350.37 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol is sourced from PubChem (CID 67964989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).