1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol

C18H20F3N7O2 — CID 170591578

About 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol

1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol (PubChem CID 170591578) has the molecular formula C18H20F3N7O2 and a molecular weight of 423.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol
• PubChem CID: 170591578
• Molecular Formula: C18H20F3N7O2
• Molecular Weight: 423.40 g/mol
• Exact Mass: 423.16
• IUPAC Name: 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol
• SMILES: COc1cc2ncc(-c3cncc(N[C@@H]4CCNC4)n3)n2nc1C(C)(O)C(F)(F)F
• InChI: InChI=1S/C18H20F3N7O2/c1-17(29,18(19,20)21)16-13(30-2)5-15-24-8-12(28(15)27-16)11-7-23-9-14(26-11)25-10-3-4-22-6-10/h5,7-10,22,29H,3-4,6H2,1-2H3,(H,25,26)/t10-,17?/m1/s1
• InChIKey: NXUHGDBFLRHQKI-YQDUUYOCSA-N
• XLogP: 1.74
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.40
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol (CID 170591578) is 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol is COc1cc2ncc(-c3cncc(N[C@@H]4CCNC4)n3)n2nc1C(C)(O)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol?

The InChIKey is NXUHGDBFLRHQKI-YQDUUYOCSA-N. The full InChI is InChI=1S/C18H20F3N7O2/c1-17(29,18(19,20)21)16-13(30-2)5-15-24-8-12(28(15)27-16)11-7-23-9-14(26-11)25-10-3-4-22-6-10/h5,7-10,22,29H,3-4,6H2,1-2H3,(H,25,26)/t10-,17?/m1/s1.

What are the key properties of 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol?

1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol has a molecular weight of 423.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-2-[7-methoxy-3-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrazin-2-yl]imidazo[1,2-b]pyridazin-6-yl]propan-2-ol is sourced from PubChem (CID 170591578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).