N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide

C21H26F3N7O2S2 — CID 139323202

About N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide

N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide (PubChem CID 139323202) has the molecular formula C21H26F3N7O2S2 and a molecular weight of 529.61 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide
• PubChem CID: 139323202
• Molecular Formula: C21H26F3N7O2S2
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.15
• IUPAC Name: N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide
• SMILES: CN(C)S(=O)(=O)n1ccnc1CN1CCC2CN(c3ncnc4sc(CC(F)(F)F)cc34)CCC21
• InChI: InChI=1S/C21H26F3N7O2S2/c1-28(2)35(32,33)31-8-5-25-18(31)12-29-6-3-14-11-30(7-4-17(14)29)19-16-9-15(10-21(22,23)24)34-20(16)27-13-26-19/h5,8-9,13-14,17H,3-4,6-7,10-12H2,1-2H3
• InChIKey: YASXRPGNFARIAW-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 87.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide?

The IUPAC name of N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide (CID 139323202) is N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide.

What is the SMILES notation for N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide?

The canonical SMILES for N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide is CN(C)S(=O)(=O)n1ccnc1CN1CCC2CN(c3ncnc4sc(CC(F)(F)F)cc34)CCC21.

What is the InChIKey of N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide?

The InChIKey is YASXRPGNFARIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O2S2/c1-28(2)35(32,33)31-8-5-25-18(31)12-29-6-3-14-11-30(7-4-17(14)29)19-16-9-15(10-21(22,23)24)34-20(16)27-13-26-19/h5,8-9,13-14,17H,3-4,6-7,10-12H2,1-2H3.

What are the key properties of N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide?

N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide has a molecular weight of 529.61 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazole-1-sulfonamide is sourced from PubChem (CID 139323202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).