5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile

C21H23F2N7O2 — CID 177159618

About 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile

5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile (PubChem CID 177159618) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile
• PubChem CID: 177159618
• Molecular Formula: C21H23F2N7O2
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.19
• IUPAC Name: 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile
• SMILES: COc1cc2ncc(-c3nc(N[C@@H]4CNCC[C@H]4F)c(C#N)cc3F)n2nc1C(C)(C)O
• InChI: InChI=1S/C21H23F2N7O2/c1-21(2,31)19-16(32-3)7-17-26-10-15(30(17)29-19)18-13(23)6-11(8-24)20(28-18)27-14-9-25-5-4-12(14)22/h6-7,10,12,14,25,31H,4-5,9H2,1-3H3,(H,27,28)/t12-,14-/m1/s1
• InChIKey: IQRSZQYNNUIQGP-TZMCWYRMSA-N
• XLogP: 2.15
• TPSA: 120.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile (CID 177159618) is 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile is COc1cc2ncc(-c3nc(N[C@@H]4CNCC[C@H]4F)c(C#N)cc3F)n2nc1C(C)(C)O.

What is the InChIKey of 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile?

The InChIKey is IQRSZQYNNUIQGP-TZMCWYRMSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-21(2,31)19-16(32-3)7-17-26-10-15(30(17)29-19)18-13(23)6-11(8-24)20(28-18)27-14-9-25-5-4-12(14)22/h6-7,10,12,14,25,31H,4-5,9H2,1-3H3,(H,27,28)/t12-,14-/m1/s1.

What are the key properties of 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile?

5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile has a molecular weight of 443.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 177159618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).