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

C17H20F2N4O — CID 118613829

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine
SMILESCc1nc2c([nH]1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H20F2N4O/c1-9-21-15-6-23(7-16(15)22-9)11-5-14(20)17(24-8-11)12-4-10(18)2-3-13(12)19/h2-4,11,14,17H,5-8,20H2,1H3,(H,21,22)/t11-,14+,17-/m1/s1
InChIKeyLKXPUPVLYKOKGN-HYSWKAIVSA-N
MW334.37 g/mol
LogP2.17
Rot. Bonds2

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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine (PubChem CID 118613829) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine
PubChem CID118613829
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine
SMILESCc1nc2c([nH]1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H20F2N4O/c1-9-21-15-6-23(7-16(15)22-9)11-5-14(20)17(24-8-11)12-4-10(18)2-3-13(12)19/h2-4,11,14,17H,5-8,20H2,1H3,(H,21,22)/t11-,14+,17-/m1/s1
InChIKeyLKXPUPVLYKOKGN-HYSWKAIVSA-N
XLogP2.17
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine (CID 118613829) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine is Cc1nc2c([nH]1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine?
The InChIKey is LKXPUPVLYKOKGN-HYSWKAIVSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-9-21-15-6-23(7-16(15)22-9)11-5-14(20)17(24-8-11)12-4-10(18)2-3-13(12)19/h2-4,11,14,17H,5-8,20H2,1H3,(H,21,22)/t11-,14+,17-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine has a molecular weight of 334.37 g/mol, XLogP of 2.17, 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-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine is sourced from PubChem (CID 118613829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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