3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid

C23H23F4N7O3 — CID 127024253

About 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid

3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127024253) has the molecular formula C23H23F4N7O3 and a molecular weight of 521.48 g/mol. Its IUPAC name is 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 127024253
• Molecular Formula: C23H23F4N7O3
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.18
• IUPAC Name: 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(C#N)cc2F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22FN7O.C2HF3O2/c1-13(2)26-20-21(28-18-12-25-24-11-17(18)27-20)29-7-5-15(6-8-29)30-19-4-3-14(10-23)9-16(19)22;3-2(4,5)1(6)7/h3-4,9,11-13,15H,5-8H2,1-2H3,(H,26,27);(H,6,7)
• InChIKey: HCKQLTGISDMWHB-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 137.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid (CID 127024253) is 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid is CC(C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(C#N)cc2F)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is HCKQLTGISDMWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O.C2HF3O2/c1-13(2)26-20-21(28-18-12-25-24-11-17(18)27-20)29-7-5-15(6-8-29)30-19-4-3-14(10-23)9-16(19)22;3-2(4,5)1(6)7/h3-4,9,11-13,15H,5-8H2,1-2H3,(H,26,27);(H,6,7).

What are the key properties of 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid?

3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 521.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).