[(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane

C23H29F3N4OS2 — CID 161169639

About [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane

[(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane (PubChem CID 161169639) has the molecular formula C23H29F3N4OS2 and a molecular weight of 498.64 g/mol. Its IUPAC name is [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane.

Molecular Properties

• Compound Name: [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane
• PubChem CID: 161169639
• Molecular Formula: C23H29F3N4OS2
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.17
• IUPAC Name: [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane
• SMILES: O=C([C@H]1CCC2(CC2)C1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1.S
• InChI: InChI=1S/C23H27F3N4OS.H2S/c24-23(25,26)9-17-7-18-19(27-13-28-20(18)32-17)30-10-15-2-6-29(11-16(15)12-30)21(31)14-1-3-22(8-14)4-5-22;/h7,13-16H,1-6,8-12H2;1H2/t14-,15+,16-;/m0./s1
• InChIKey: UQZYHPCZMLGELD-CLUYDPBTSA-N
• XLogP: 4.77
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane?

The IUPAC name of [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane (CID 161169639) is [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane.

What is the SMILES notation for [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane?

The canonical SMILES for [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane is O=C([C@H]1CCC2(CC2)C1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1.S.

What is the InChIKey of [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane?

The InChIKey is UQZYHPCZMLGELD-CLUYDPBTSA-N. The full InChI is InChI=1S/C23H27F3N4OS.H2S/c24-23(25,26)9-17-7-18-19(27-13-28-20(18)32-17)30-10-15-2-6-29(11-16(15)12-30)21(31)14-1-3-22(8-14)4-5-22;/h7,13-16H,1-6,8-12H2;1H2/t14-,15+,16-;/m0./s1.

What are the key properties of [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane?

[(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane has a molecular weight of 498.64 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-[(6S)-spiro[2.4]heptan-6-yl]methanone;sulfane is sourced from PubChem (CID 161169639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).