1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C28H26F3N9O3 — CID 57386163

About 1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57386163) has the molecular formula C28H26F3N9O3 and a molecular weight of 593.57 g/mol. Its IUPAC name is 1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-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-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 57386163
• Molecular Formula: C28H26F3N9O3
• Molecular Weight: 593.57 g/mol
• Exact Mass: 593.21
• IUPAC Name: 1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: N#CCC1(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CN(C(=O)C2CCOC2)C1
• InChI: InChI=1S/C28H26F3N9O3/c29-28(30,31)15-34-26(42)37-22-3-1-2-18(8-22)23-12-33-24-9-20(10-36-40(23)24)21-11-35-39(13-21)27(5-6-32)16-38(17-27)25(41)19-4-7-43-14-19/h1-3,8-13,19H,4-5,7,14-17H2,(H2,34,37,42)
• InChIKey: QKZOACLVFGWSAY-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 142.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-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-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57386163) is 1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-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-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-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-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC1(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CN(C(=O)C2CCOC2)C1.

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

The InChIKey is QKZOACLVFGWSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O3/c29-28(30,31)15-34-26(42)37-22-3-1-2-18(8-22)23-12-33-24-9-20(10-36-40(23)24)21-11-35-39(13-21)27(5-6-32)16-38(17-27)25(41)19-4-7-43-14-19/h1-3,8-13,19H,4-5,7,14-17H2,(H2,34,37,42).

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

1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 593.57 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57386163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).