(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H23F3N4O3S — CID 170731528

IUPAC(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN(C3CC4(COC4)C3)C[C@@H]2C1
InChIInChI=1S/C18H23F3N4O3S/c1-11-15(4-22-16(23-11)18(19,20)21)29(26,27)25-7-12-5-24(6-13(12)8-25)14-2-17(3-14)9-28-10-17/h4,12-14H,2-3,5-10H2,1H3/t12-,13-/m1/s1
InChIKeyHXGSUQGMVZLFAI-CHWSQXEVSA-N
MW432.47 g/mol
LogP1.54
Rot. Bonds3

About (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 170731528) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID170731528
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN(C3CC4(COC4)C3)C[C@@H]2C1
InChIInChI=1S/C18H23F3N4O3S/c1-11-15(4-22-16(23-11)18(19,20)21)29(26,27)25-7-12-5-24(6-13(12)8-25)14-2-17(3-14)9-28-10-17/h4,12-14H,2-3,5-10H2,1H3/t12-,13-/m1/s1
InChIKeyHXGSUQGMVZLFAI-CHWSQXEVSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 170731528) is (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN(C3CC4(COC4)C3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is HXGSUQGMVZLFAI-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H23F3N4O3S/c1-11-15(4-22-16(23-11)18(19,20)21)29(26,27)25-7-12-5-24(6-13(12)8-25)14-2-17(3-14)9-28-10-17/h4,12-14H,2-3,5-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 432.47 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(2-oxaspiro[3.3]heptan-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 170731528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).