methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate

C19H22F2N4O3 — CID 50922701

IUPACmethyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate
SMILESCOC(=O)Cn1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C19H22F2N4O3/c1-27-18(26)9-25-7-11-6-24(8-17(11)23-25)13-5-16(22)19(28-10-13)14-4-12(20)2-3-15(14)21/h2-4,7,13,16,19H,5-6,8-10,22H2,1H3/t13-,16+,19-/m1/s1
InChIKeyYNPLSHZSUBJJMD-ACWOFJMJSA-N
MW392.41 g/mol
LogP1.51
Rot. Bonds4

About methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate

methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate (PubChem CID 50922701) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate
PubChem CID50922701
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Namemethyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate
SMILESCOC(=O)Cn1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C19H22F2N4O3/c1-27-18(26)9-25-7-11-6-24(8-17(11)23-25)13-5-16(22)19(28-10-13)14-4-12(20)2-3-15(14)21/h2-4,7,13,16,19H,5-6,8-10,22H2,1H3/t13-,16+,19-/m1/s1
InChIKeyYNPLSHZSUBJJMD-ACWOFJMJSA-N
XLogP1.51
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate (CID 50922701) is methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate is COC(=O)Cn1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate?
The InChIKey is YNPLSHZSUBJJMD-ACWOFJMJSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-27-18(26)9-25-7-11-6-24(8-17(11)23-25)13-5-16(22)19(28-10-13)14-4-12(20)2-3-15(14)21/h2-4,7,13,16,19H,5-6,8-10,22H2,1H3/t13-,16+,19-/m1/s1.
What are the key properties of methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate?
methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate has a molecular weight of 392.41 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate is sourced from PubChem (CID 50922701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).