[(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]-pyrrolidin-2-ylmethanone

C20H24F3N5OS — CID 134364815

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]-pyrrolidin-2-ylmethanone

[(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]-pyrrolidin-2-ylmethanone (PubChem CID 134364815) has the molecular formula C20H24F3N5OS and a molecular weight of 439.51 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]-pyrrolidin-2-ylmethanone.

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]-pyrrolidin-2-ylmethanone
• PubChem CID: 134364815
• Molecular Formula: C20H24F3N5OS
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.17
• 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]-pyrrolidin-2-ylmethanone
• SMILES: O=C(C1CCCN1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1
• InChI: InChI=1S/C20H24F3N5OS/c21-20(22,23)7-14-6-15-17(25-11-26-18(15)30-14)28-8-12-3-5-27(9-13(12)10-28)19(29)16-2-1-4-24-16/h6,11-13,16,24H,1-5,7-10H2/t12-,13+,16?/m1/s1
• InChIKey: XFNFOUXDABCRGR-IMSGDLLMSA-N
• XLogP: 2.83
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-pyrrolidin-2-ylmethanone?

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]-pyrrolidin-2-ylmethanone (CID 134364815) 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]-pyrrolidin-2-ylmethanone.

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]-pyrrolidin-2-ylmethanone?

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]-pyrrolidin-2-ylmethanone is O=C(C1CCCN1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1.

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]-pyrrolidin-2-ylmethanone?

The InChIKey is XFNFOUXDABCRGR-IMSGDLLMSA-N. The full InChI is InChI=1S/C20H24F3N5OS/c21-20(22,23)7-14-6-15-17(25-11-26-18(15)30-14)28-8-12-3-5-27(9-13(12)10-28)19(29)16-2-1-4-24-16/h6,11-13,16,24H,1-5,7-10H2/t12-,13+,16?/m1/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]-pyrrolidin-2-ylmethanone?

[(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]-pyrrolidin-2-ylmethanone has a molecular weight of 439.51 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 134364815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).