(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine

C19H26F3N3O — CID 90127865

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine
SMILESN[C@H]1C[C@@H](N2CC3CN(CCF)CC3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H26F3N3O/c20-3-4-24-7-12-9-25(10-13(12)8-24)15-6-18(23)19(26-11-15)16-5-14(21)1-2-17(16)22/h1-2,5,12-13,15,18-19H,3-4,6-11,23H2/t12?,13?,15-,18+,19-/m1/s1
InChIKeySBZQYKMBUWCWDZ-RVBDROBCSA-N
MW369.43 g/mol
LogP1.96
Rot. Bonds4

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine (PubChem CID 90127865) has the molecular formula C19H26F3N3O and a molecular weight of 369.43 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine
PubChem CID90127865
Molecular FormulaC19H26F3N3O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine
SMILESN[C@H]1C[C@@H](N2CC3CN(CCF)CC3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H26F3N3O/c20-3-4-24-7-12-9-25(10-13(12)8-24)15-6-18(23)19(26-11-15)16-5-14(21)1-2-17(16)22/h1-2,5,12-13,15,18-19H,3-4,6-11,23H2/t12?,13?,15-,18+,19-/m1/s1
InChIKeySBZQYKMBUWCWDZ-RVBDROBCSA-N
XLogP1.96
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine (CID 90127865) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine is N[C@H]1C[C@@H](N2CC3CN(CCF)CC3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine?
The InChIKey is SBZQYKMBUWCWDZ-RVBDROBCSA-N. The full InChI is InChI=1S/C19H26F3N3O/c20-3-4-24-7-12-9-25(10-13(12)8-24)15-6-18(23)19(26-11-15)16-5-14(21)1-2-17(16)22/h1-2,5,12-13,15,18-19H,3-4,6-11,23H2/t12?,13?,15-,18+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine has a molecular weight of 369.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 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-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine is sourced from PubChem (CID 90127865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).