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

C27H29F3N8O3 — CID 57385384

About 1-[3-[7-[1-[1-(4-methoxypiperidin-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-(4-methoxypiperidin-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 57385384) has the molecular formula C27H29F3N8O3 and a molecular weight of 570.58 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(4-methoxypiperidin-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-(4-methoxypiperidin-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: 57385384
• Molecular Formula: C27H29F3N8O3
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.23
• IUPAC Name: 1-[3-[7-[1-[1-(4-methoxypiperidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: COC1CCN(C(=O)C(C)n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
• InChI: InChI=1S/C27H29F3N8O3/c1-17(25(39)36-8-6-22(41-2)7-9-36)37-15-20(13-33-37)19-11-24-31-14-23(38(24)34-12-19)18-4-3-5-21(10-18)35-26(40)32-16-27(28,29)30/h3-5,10-15,17,22H,6-9,16H2,1-2H3,(H2,32,35,40)
• InChIKey: BZXOQTOUZQKENN-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-(4-methoxypiperidin-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-(4-methoxypiperidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385384) is 1-[3-[7-[1-[1-(4-methoxypiperidin-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-(4-methoxypiperidin-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-(4-methoxypiperidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is COC1CCN(C(=O)C(C)n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1.

What is the InChIKey of 1-[3-[7-[1-[1-(4-methoxypiperidin-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 BZXOQTOUZQKENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O3/c1-17(25(39)36-8-6-22(41-2)7-9-36)37-15-20(13-33-37)19-11-24-31-14-23(38(24)34-12-19)18-4-3-5-21(10-18)35-26(40)32-16-27(28,29)30/h3-5,10-15,17,22H,6-9,16H2,1-2H3,(H2,32,35,40).

What are the key properties of 1-[3-[7-[1-[1-(4-methoxypiperidin-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-(4-methoxypiperidin-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 570.58 g/mol, XLogP of 4.14, 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-(4-methoxypiperidin-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 57385384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).