2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid

C18H20F2N4O3 — CID 67964964

IUPAC2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid
SMILESN[C@H]1C[C@@H](N2Cc3cnn(CC(=O)O)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H20F2N4O3/c19-11-1-2-14(20)13(3-11)18-15(21)4-12(9-27-18)23-6-10-5-22-24(8-17(25)26)16(10)7-23/h1-3,5,12,15,18H,4,6-9,21H2,(H,25,26)/t12-,15+,18-/m1/s1
InChIKeyWUTLLZIVBUJJBB-HNJNHCNJSA-N
MW378.38 g/mol
LogP1.42
Rot. Bonds4

About 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid

2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid (PubChem CID 67964964) has the molecular formula C18H20F2N4O3 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid
PubChem CID67964964
Molecular FormulaC18H20F2N4O3
Molecular Weight378.38 g/mol
Exact Mass378.15
IUPAC Name2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid
SMILESN[C@H]1C[C@@H](N2Cc3cnn(CC(=O)O)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H20F2N4O3/c19-11-1-2-14(20)13(3-11)18-15(21)4-12(9-27-18)23-6-10-5-22-24(8-17(25)26)16(10)7-23/h1-3,5,12,15,18H,4,6-9,21H2,(H,25,26)/t12-,15+,18-/m1/s1
InChIKeyWUTLLZIVBUJJBB-HNJNHCNJSA-N
XLogP1.42
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid (CID 67964964) is 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid is N[C@H]1C[C@@H](N2Cc3cnn(CC(=O)O)c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid?
The InChIKey is WUTLLZIVBUJJBB-HNJNHCNJSA-N. The full InChI is InChI=1S/C18H20F2N4O3/c19-11-1-2-14(20)13(3-11)18-15(21)4-12(9-27-18)23-6-10-5-22-24(8-17(25)26)16(10)7-23/h1-3,5,12,15,18H,4,6-9,21H2,(H,25,26)/t12-,15+,18-/m1/s1.
What are the key properties of 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid?
2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid has a molecular weight of 378.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 67964964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).