4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C₆₃H₇₅F₉N₁₈S₃ — CID 158411424

About 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 158411424) has the molecular formula C₆₃H₇₅F₉N₁₈S₃ and a molecular weight of 1351.60 g/mol. Its IUPAC name is 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 158411424
• Molecular Formula: C₆₃H₇₅F₉N₁₈S₃
• Molecular Weight: 1351.60 g/mol
• Exact Mass: 1350.54
• IUPAC Name: 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: CC(c1cnn(C)c1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1.C[C@@H](c1cnn(C)c1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1.C[C@H](c1cnn(C)c1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1
• InChI: InChI=1S/3C21H25F3N6S/c3*1-13(15-7-27-28(2)8-15)29-4-3-14-9-30(11-16(14)10-29)19-18-5-17(6-21(22,23)24)31-20(18)26-12-25-19/h3*5,7-8,12-14,16H,3-4,6,9-11H2,1-2H3/t13?,14-,16+;13-,14+,16-;13-,14-,16+/m101/s1
• InChIKey: GZJBQTIWGCXNAN-QAGGQRMNSA-N
• XLogP: 12.15
• TPSA: 150.24 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.60
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 158411424) is 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC(c1cnn(C)c1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1.C[C@@H](c1cnn(C)c1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1.C[C@H](c1cnn(C)c1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1.

What is the InChIKey of 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is GZJBQTIWGCXNAN-QAGGQRMNSA-N. The full InChI is InChI=1S/3C21H25F3N6S/c3*1-13(15-7-27-28(2)8-15)29-4-3-14-9-30(11-16(14)10-29)19-18-5-17(6-21(22,23)24)31-20(18)26-12-25-19/h3*5,7-8,12-14,16H,3-4,6,9-11H2,1-2H3/t13?,14-,16+;13-,14+,16-;13-,14-,16+/m101/s1.

What are the key properties of 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 1351.60 g/mol, XLogP of 12.15, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,7aS)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(3aS,7aS)-5-[1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 158411424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158411424 — identifiers, structure, computed properties (public domain)

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