4-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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

C42H46F6N10S2 — CID 159124717

About 4-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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 159124717) has the molecular formula C42H46F6N10S2 and a molecular weight of 869.02 g/mol. Its IUPAC name is 4-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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: 159124717
• Molecular Formula: C42H46F6N10S2
• Molecular Weight: 869.02 g/mol
• Exact Mass: 868.33
• IUPAC Name: 4-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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: Cn1cc(CN2CC[C@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)CC[C@H]32)cn1.FC(F)(F)Cc1cc2c(N3CCC4C(CCN4Cc4ccccc4)C3)ncnc2s1
• InChI: InChI=1S/C22H23F3N4S.C20H23F3N6S/c23-22(24,25)11-17-10-18-20(26-14-27-21(18)30-17)29-9-7-19-16(13-29)6-8-28(19)12-15-4-2-1-3-5-15;1-27-9-13(8-26-27)10-28-4-2-14-11-29(5-3-17(14)28)18-16-6-15(7-20(21,22)23)30-19(16)25-12-24-18/h1-5,10,14,16,19H,6-9,11-13H2;6,8-9,12,14,17H,2-5,7,10-11H2,1H3/t;14-,17+/m.0/s1
• InChIKey: KGDFULGHPVJECG-VVUGBQBYSA-N
• XLogP: 8.53
• TPSA: 82.34 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.02
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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 159124717) is 4-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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 Cn1cc(CN2CC[C@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)CC[C@H]32)cn1.FC(F)(F)Cc1cc2c(N3CCC4C(CCN4Cc4ccccc4)C3)ncnc2s1.

What is the InChIKey of 4-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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 KGDFULGHPVJECG-VVUGBQBYSA-N. The full InChI is InChI=1S/C22H23F3N4S.C20H23F3N6S/c23-22(24,25)11-17-10-18-20(26-14-27-21(18)30-17)29-9-7-19-16(13-29)6-8-28(19)12-15-4-2-1-3-5-15;1-27-9-13(8-26-27)10-28-4-2-14-11-29(5-3-17(14)28)18-16-6-15(7-20(21,22)23)30-19(16)25-12-24-18/h1-5,10,14,16,19H,6-9,11-13H2;6,8-9,12,14,17H,2-5,7,10-11H2,1H3/t;14-,17+/m.0/s1.

What are the key properties of 4-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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 869.02 g/mol, XLogP of 8.53, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,7aR)-1-[(1-methylpyrazol-4-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-(1-benzyl-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 159124717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).