(3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C16H23F3N4OS — CID 171100027

IUPAC(3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCCCOCCSN1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C16H23F3N4OS/c1-2-7-24-8-9-25-23-6-4-13-14(23)3-5-22(13)15-20-10-12(11-21-15)16(17,18)19/h10-11,13-14H,2-9H2,1H3/t13-,14-/m1/s1
InChIKeyGKRNMBFHNYMVAG-ZIAGYGMSSA-N
MW376.45 g/mol
LogP3.22
Rot. Bonds7

About (3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 171100027) has the molecular formula C16H23F3N4OS and a molecular weight of 376.45 g/mol. Its IUPAC name is (3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID171100027
Molecular FormulaC16H23F3N4OS
Molecular Weight376.45 g/mol
Exact Mass376.15
IUPAC Name(3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCCCOCCSN1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C16H23F3N4OS/c1-2-7-24-8-9-25-23-6-4-13-14(23)3-5-22(13)15-20-10-12(11-21-15)16(17,18)19/h10-11,13-14H,2-9H2,1H3/t13-,14-/m1/s1
InChIKeyGKRNMBFHNYMVAG-ZIAGYGMSSA-N
XLogP3.22
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 171100027) is (3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is CCCOCCSN1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1.
What is the InChIKey of (3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is GKRNMBFHNYMVAG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23F3N4OS/c1-2-7-24-8-9-25-23-6-4-13-14(23)3-5-22(13)15-20-10-12(11-21-15)16(17,18)19/h10-11,13-14H,2-9H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 376.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 171100027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).