5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile

C21H14F2N8 — CID 90060733

About 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile

5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile (PubChem CID 90060733) has the molecular formula C21H14F2N8 and a molecular weight of 416.40 g/mol. Its IUPAC name is 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile
• PubChem CID: 90060733
• Molecular Formula: C21H14F2N8
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.13
• IUPAC Name: 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile
• SMILES: Cn1cc2c(F)c(C(C)(F)c3nnc4ccc(-c5ccc(C#N)nc5)nn34)ccc2n1
• InChI: InChI=1S/C21H14F2N8/c1-21(23,15-5-6-17-14(19(15)22)11-30(2)28-17)20-27-26-18-8-7-16(29-31(18)20)12-3-4-13(9-24)25-10-12/h3-8,10-11H,1-2H3
• InChIKey: OVLZKJLYOMGIGN-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 97.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile (CID 90060733) is 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile is Cn1cc2c(F)c(C(C)(F)c3nnc4ccc(-c5ccc(C#N)nc5)nn34)ccc2n1.

What is the InChIKey of 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile?

The InChIKey is OVLZKJLYOMGIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N8/c1-21(23,15-5-6-17-14(19(15)22)11-30(2)28-17)20-27-26-18-8-7-16(29-31(18)20)12-3-4-13(9-24)25-10-12/h3-8,10-11H,1-2H3.

What are the key properties of 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile?

5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile has a molecular weight of 416.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-fluoro-1-(4-fluoro-2-methylindazol-5-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 90060733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).