1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea

C27H27F3N10O3S — CID 67985843

About 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea (PubChem CID 67985843) has the molecular formula C27H27F3N10O3S and a molecular weight of 628.64 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea
• PubChem CID: 67985843
• Molecular Formula: C27H27F3N10O3S
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.19
• IUPAC Name: 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea
• SMILES: Cn1ccc(S(=O)(=O)N2CCC(n3cc(-c4cnn5c(-c6cccc(N(CC(F)(F)F)C(N)=O)c6)cnc5c4)cn3)CC2)n1
• InChI: InChI=1S/C27H27F3N10O3S/c1-36-8-7-25(35-36)44(42,43)37-9-5-21(6-10-37)39-16-20(14-33-39)19-12-24-32-15-23(40(24)34-13-19)18-3-2-4-22(11-18)38(26(31)41)17-27(28,29)30/h2-4,7-8,11-16,21H,5-6,9-10,17H2,1H3,(H2,31,41)
• InChIKey: WMRQUQBOOYTUDZ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 149.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea (CID 67985843) is 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea is Cn1ccc(S(=O)(=O)N2CCC(n3cc(-c4cnn5c(-c6cccc(N(CC(F)(F)F)C(N)=O)c6)cnc5c4)cn3)CC2)n1.

What is the InChIKey of 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?

The InChIKey is WMRQUQBOOYTUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N10O3S/c1-36-8-7-25(35-36)44(42,43)37-9-5-21(6-10-37)39-16-20(14-33-39)19-12-24-32-15-23(40(24)34-13-19)18-3-2-4-22(11-18)38(26(31)41)17-27(28,29)30/h2-4,7-8,11-16,21H,5-6,9-10,17H2,1H3,(H2,31,41).

What are the key properties of 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 628.64 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 67985843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).