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

C26H27F3N8O3 — CID 57385383

About 1-[3-[7-[1-[1-(3-methoxypyrrolidin-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-methoxypyrrolidin-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 57385383) has the molecular formula C26H27F3N8O3 and a molecular weight of 556.55 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(3-methoxypyrrolidin-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-methoxypyrrolidin-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: 57385383
• Molecular Formula: C26H27F3N8O3
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.22
• IUPAC Name: 1-[3-[7-[1-[1-(3-methoxypyrrolidin-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)C1
• InChI: InChI=1S/C26H27F3N8O3/c1-16(24(38)35-7-6-21(14-35)40-2)36-13-19(11-32-36)18-9-23-30-12-22(37(23)33-10-18)17-4-3-5-20(8-17)34-25(39)31-15-26(27,28)29/h3-5,8-13,16,21H,6-7,14-15H2,1-2H3,(H2,31,34,39)
• InChIKey: HAWPLPZBQYADIX-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	3.75
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-methoxypyrrolidin-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-methoxypyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385383) is 1-[3-[7-[1-[1-(3-methoxypyrrolidin-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-methoxypyrrolidin-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-methoxypyrrolidin-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)C1.

What is the InChIKey of 1-[3-[7-[1-[1-(3-methoxypyrrolidin-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 HAWPLPZBQYADIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O3/c1-16(24(38)35-7-6-21(14-35)40-2)36-13-19(11-32-36)18-9-23-30-12-22(37(23)33-10-18)17-4-3-5-20(8-17)34-25(39)31-15-26(27,28)29/h3-5,8-13,16,21H,6-7,14-15H2,1-2H3,(H2,31,34,39).

What are the key properties of 1-[3-[7-[1-[1-(3-methoxypyrrolidin-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-methoxypyrrolidin-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 556.55 g/mol, XLogP of 3.75, 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-(3-methoxypyrrolidin-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 57385383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).