(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol

C20H22F3N5O4S2 — CID 126496499

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol (PubChem CID 126496499) has the molecular formula C20H22F3N5O4S2 and a molecular weight of 517.56 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol.

Molecular Properties

• Compound Name: (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol
• PubChem CID: 126496499
• Molecular Formula: C20H22F3N5O4S2
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.11
• IUPAC Name: (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol
• SMILES: Cc1nnc2sc(C(O)NC3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)C3)c(N)c2c1C
• InChI: InChI=1S/C20H22F3N5O4S2/c1-10-11(2)26-27-19-15(10)16(24)17(33-19)18(29)25-12-7-8-28(9-12)34(30,31)14-5-3-13(4-6-14)32-20(21,22)23/h3-6,12,18,25,29H,7-9,24H2,1-2H3
• InChIKey: URXFDVUVGCDYLX-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol?

The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol (CID 126496499) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol.

What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol?

The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol is Cc1nnc2sc(C(O)NC3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)C3)c(N)c2c1C.

What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol?

The InChIKey is URXFDVUVGCDYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4S2/c1-10-11(2)26-27-19-15(10)16(24)17(33-19)18(29)25-12-7-8-28(9-12)34(30,31)14-5-3-13(4-6-14)32-20(21,22)23/h3-6,12,18,25,29H,7-9,24H2,1-2H3.

What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol?

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol has a molecular weight of 517.56 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]amino]methanol is sourced from PubChem (CID 126496499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).