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

C16H20Cl2F2N4O — CID 25205613

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride
SMILESCl.Cl.N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H18F2N4O.2ClH/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);2*1H/t11-,14+,16-;;/m1../s1
InChIKeyUFLXBTOVPRBSCI-FLFAIEEQSA-N
MW393.27 g/mol
LogP2.70
Rot. Bonds2

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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride (PubChem CID 25205613) has the molecular formula C16H20Cl2F2N4O and a molecular weight of 393.27 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride
PubChem CID25205613
Molecular FormulaC16H20Cl2F2N4O
Molecular Weight393.27 g/mol
Exact Mass392.10
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride
SMILESCl.Cl.N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H18F2N4O.2ClH/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);2*1H/t11-,14+,16-;;/m1../s1
InChIKeyUFLXBTOVPRBSCI-FLFAIEEQSA-N
XLogP2.70
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride (CID 25205613) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride is Cl.Cl.N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride?
The InChIKey is UFLXBTOVPRBSCI-FLFAIEEQSA-N. The full InChI is InChI=1S/C16H18F2N4O.2ClH/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);2*1H/t11-,14+,16-;;/m1../s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride has a molecular weight of 393.27 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride is sourced from PubChem (CID 25205613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).