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

C17H17F5N4O — CID 73355286

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3nc(C(F)(F)F)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H17F5N4O/c18-8-1-2-11(19)10(3-8)15-12(23)4-9(7-27-15)26-5-13-14(6-26)25-16(24-13)17(20,21)22/h1-3,9,12,15H,4-7,23H2,(H,24,25)/t9-,12+,15-/m1/s1
InChIKeyNRTUDFQDPVFTRM-MURWCNHISA-N
MW388.34 g/mol
LogP2.88
Rot. Bonds2

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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine (PubChem CID 73355286) has the molecular formula C17H17F5N4O and a molecular weight of 388.34 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(trifluoromethyl)-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-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
PubChem CID73355286
Molecular FormulaC17H17F5N4O
Molecular Weight388.34 g/mol
Exact Mass388.13
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3nc(C(F)(F)F)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H17F5N4O/c18-8-1-2-11(19)10(3-8)15-12(23)4-9(7-27-15)26-5-13-14(6-26)25-16(24-13)17(20,21)22/h1-3,9,12,15H,4-7,23H2,(H,24,25)/t9-,12+,15-/m1/s1
InChIKeyNRTUDFQDPVFTRM-MURWCNHISA-N
XLogP2.88
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine (CID 73355286) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine is N[C@H]1C[C@@H](N2Cc3nc(C(F)(F)F)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The InChIKey is NRTUDFQDPVFTRM-MURWCNHISA-N. The full InChI is InChI=1S/C17H17F5N4O/c18-8-1-2-11(19)10(3-8)15-12(23)4-9(7-27-15)26-5-13-14(6-26)25-16(24-13)17(20,21)22/h1-3,9,12,15H,4-7,23H2,(H,24,25)/t9-,12+,15-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine has a molecular weight of 388.34 g/mol, XLogP of 2.88, 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-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine is sourced from PubChem (CID 73355286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).