1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C29H31F3N8O3 — CID 57384358

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

1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57384358) has the molecular formula C29H31F3N8O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-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-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 57384358
• Molecular Formula: C29H31F3N8O3
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.25
• IUPAC Name: 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)CC6CCCO6)CC5)c4)cnn23)c1
• InChI: InChI=1S/C29H31F3N8O3/c30-29(31,32)18-34-28(42)37-22-4-1-3-19(11-22)25-16-33-26-12-20(14-36-40(25)26)21-15-35-39(17-21)23-6-8-38(9-7-23)27(41)13-24-5-2-10-43-24/h1,3-4,11-12,14-17,23-24H,2,5-10,13,18H2,(H2,34,37,42)
• InChIKey: WTFBNGLACMQJNX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-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-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57384358) is 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-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-[2-(oxolan-2-yl)acetyl]piperidin-4-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-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)CC6CCCO6)CC5)c4)cnn23)c1.

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

The InChIKey is WTFBNGLACMQJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O3/c30-29(31,32)18-34-28(42)37-22-4-1-3-19(11-22)25-16-33-26-12-20(14-36-40(25)26)21-15-35-39(17-21)23-6-8-38(9-7-23)27(41)13-24-5-2-10-43-24/h1,3-4,11-12,14-17,23-24H,2,5-10,13,18H2,(H2,34,37,42).

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

1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 596.61 g/mol, XLogP of 4.68, 7 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-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57384358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).