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

C25H22F3N9O2 — CID 57385636

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

1-[3-[7-[1-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385636) has the molecular formula C25H22F3N9O2 and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[1-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 57385636
• Molecular Formula: C25H22F3N9O2
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.18
• IUPAC Name: 1-[3-[7-[1-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: CC(C(=O)N1CC(C#N)C1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
• InChI: InChI=1S/C25H22F3N9O2/c1-15(23(38)35-11-16(7-29)12-35)36-13-19(9-32-36)18-6-22-30-10-21(37(22)33-8-18)17-3-2-4-20(5-17)34-24(39)31-14-25(26,27)28/h2-6,8-10,13,15-16H,11-12,14H2,1H3,(H2,31,34,39)
• InChIKey: KQNXRUDYANJSGE-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 133.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[7-[1-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385636) is 1-[3-[7-[1-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

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

The canonical SMILES for 1-[3-[7-[1-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(C(=O)N1CC(C#N)C1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.

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

The InChIKey is KQNXRUDYANJSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N9O2/c1-15(23(38)35-11-16(7-29)12-35)36-13-19(9-32-36)18-6-22-30-10-21(37(22)33-8-18)17-3-2-4-20(5-17)34-24(39)31-14-25(26,27)28/h2-6,8-10,13,15-16H,11-12,14H2,1H3,(H2,31,34,39).

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

1-[3-[7-[1-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 537.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[1-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57385636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).