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

C20H23F3N6S — CID 134364832

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

4-[(3aR,7aS)-1-[(1-methylpyrazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134364832) has the molecular formula C20H23F3N6S and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1-[(1-methylpyrazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(3aR,7aS)-1-[(1-methylpyrazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 134364832
• Molecular Formula: C20H23F3N6S
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.17
• IUPAC Name: 4-[(3aR,7aS)-1-[(1-methylpyrazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: Cn1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)CC[C@@H]32)n1
• InChI: InChI=1S/C20H23F3N6S/c1-27-5-3-14(26-27)11-28-6-2-13-10-29(7-4-17(13)28)18-16-8-15(9-20(21,22)23)30-19(16)25-12-24-18/h3,5,8,12-13,17H,2,4,6-7,9-11H2,1H3/t13-,17+/m1/s1
• InChIKey: FRSBEKPWEJSHDL-DYVFJYSZSA-N
• XLogP: 3.63
• TPSA: 50.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(3aR,7aS)-1-[(1-methylpyrazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134364832) is 4-[(3aR,7aS)-1-[(1-methylpyrazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

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

The canonical SMILES for 4-[(3aR,7aS)-1-[(1-methylpyrazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is Cn1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)CC[C@@H]32)n1.

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

The InChIKey is FRSBEKPWEJSHDL-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H23F3N6S/c1-27-5-3-14(26-27)11-28-6-2-13-10-29(7-4-17(13)28)18-16-8-15(9-20(21,22)23)30-19(16)25-12-24-18/h3,5,8,12-13,17H,2,4,6-7,9-11H2,1H3/t13-,17+/m1/s1.

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

4-[(3aR,7aS)-1-[(1-methylpyrazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 436.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,7aS)-1-[(1-methylpyrazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134364832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).