3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine

C52H53F2N17O2 — CID 160756888

About 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 160756888) has the molecular formula C52H53F2N17O2 and a molecular weight of 986.11 g/mol. Its IUPAC name is 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 160756888
• Molecular Formula: C52H53F2N17O2
• Molecular Weight: 986.11 g/mol
• Exact Mass: 985.45
• IUPAC Name: 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: CC(c1cccc(-c2ncc(OCCN3CCCCC3)cn2)c1)c1nnc2ccc(-c3cnn(C)c3)nn12.CCCCOc1cnc(-c2cccc(C(F)(F)c3nnc4ccc(-c5cnn(C)c5)nn34)c2)nc1
• InChI: InChI=1S/C28H31N9O.C24H22F2N8O/c1-20(28-33-32-26-10-9-25(34-37(26)28)23-16-31-35(2)19-23)21-7-6-8-22(15-21)27-29-17-24(18-30-27)38-14-13-36-11-4-3-5-12-36;1-3-4-10-35-19-13-27-22(28-14-19)16-6-5-7-18(11-16)24(25,26)23-31-30-21-9-8-20(32-34(21)23)17-12-29-33(2)15-17/h6-10,15-20H,3-5,11-14H2,1-2H3;5-9,11-15H,3-4,10H2,1-2H3
• InChIKey: RXNYDCLDGYLFIX-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 195.06 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.11
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 160756888) is 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(c1cccc(-c2ncc(OCCN3CCCCC3)cn2)c1)c1nnc2ccc(-c3cnn(C)c3)nn12.CCCCOc1cnc(-c2cccc(C(F)(F)c3nnc4ccc(-c5cnn(C)c5)nn34)c2)nc1.

What is the InChIKey of 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is RXNYDCLDGYLFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O.C24H22F2N8O/c1-20(28-33-32-26-10-9-25(34-37(26)28)23-16-31-35(2)19-23)21-7-6-8-22(15-21)27-29-17-24(18-30-27)38-14-13-36-11-4-3-5-12-36;1-3-4-10-35-19-13-27-22(28-14-19)16-6-5-7-18(11-16)24(25,26)23-31-30-21-9-8-20(32-34(21)23)17-12-29-33(2)15-17/h6-10,15-20H,3-5,11-14H2,1-2H3;5-9,11-15H,3-4,10H2,1-2H3.

What are the key properties of 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine?

3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 986.11 g/mol, XLogP of 8.30, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(5-butoxypyrimidin-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(2-piperidin-1-ylethoxy)pyrimidin-2-yl]phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 160756888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).