4-[(3aS,7aS)-5-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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

C22H29F3N6OS — CID 134364728

About 4-[(3aS,7aS)-5-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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 134364728) has the molecular formula C22H29F3N6OS and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[(3aS,7aS)-5-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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: 134364728
• Molecular Formula: C22H29F3N6OS
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.21
• IUPAC Name: 4-[(3aS,7aS)-5-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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: COCCN1C=C(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)CN1
• InChI: InChI=1S/C22H29F3N6OS/c1-32-5-4-31-10-15(8-28-31)9-29-3-2-16-12-30(13-17(16)11-29)20-19-6-18(7-22(23,24)25)33-21(19)27-14-26-20/h6,10,14,16-17,28H,2-5,7-9,11-13H2,1H3/t16-,17+/m1/s1
• InChIKey: FPOOHXVUOWEEJA-SJORKVTESA-N
• XLogP: 2.90
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-5-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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 134364728) is 4-[(3aS,7aS)-5-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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 COCCN1C=C(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)CN1.

What is the InChIKey of 4-[(3aS,7aS)-5-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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 FPOOHXVUOWEEJA-SJORKVTESA-N. The full InChI is InChI=1S/C22H29F3N6OS/c1-32-5-4-31-10-15(8-28-31)9-29-3-2-16-12-30(13-17(16)11-29)20-19-6-18(7-22(23,24)25)33-21(19)27-14-26-20/h6,10,14,16-17,28H,2-5,7-9,11-13H2,1H3/t16-,17+/m1/s1.

What are the key properties of 4-[(3aS,7aS)-5-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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 482.58 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,7aS)-5-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-4-yl]methyl]-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 134364728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).