(3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H17F3N4 — CID 56866073

IUPAC(3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)CCc1ccnc(N2C[C@H]3CNC[C@H]3C2)n1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)3-1-11-2-4-18-12(19-11)20-7-9-5-17-6-10(9)8-20/h2,4,9-10,17H,1,3,5-8H2/t9-,10+
InChIKeyOKQWYLKVAGLKBK-AOOOYVTPSA-N
MW286.30 g/mol
LogP1.63
Rot. Bonds3

About (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 56866073) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID56866073
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name(3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)CCc1ccnc(N2C[C@H]3CNC[C@H]3C2)n1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)3-1-11-2-4-18-12(19-11)20-7-9-5-17-6-10(9)8-20/h2,4,9-10,17H,1,3,5-8H2/t9-,10+
InChIKeyOKQWYLKVAGLKBK-AOOOYVTPSA-N
XLogP1.63
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 56866073) is (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is FC(F)(F)CCc1ccnc(N2C[C@H]3CNC[C@H]3C2)n1.
What is the InChIKey of (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is OKQWYLKVAGLKBK-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H17F3N4/c14-13(15,16)3-1-11-2-4-18-12(19-11)20-7-9-5-17-6-10(9)8-20/h2,4,9-10,17H,1,3,5-8H2/t9-,10+.
What are the key properties of (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 286.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 56866073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).