1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H27F3N8O3 — CID 90368090

About 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 90368090) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 90368090
• Molecular Formula: C25H27F3N8O3
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.22
• IUPAC Name: 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: CC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H27F3N8O3/c1-16(23(37)35-5-7-39-8-6-35)30-12-19(11-29)18-10-22-31-14-21(36(22)33-13-18)17-3-2-4-20(9-17)34-24(38)32-15-25(26,27)28/h2-4,9-14,16H,5-8,15,29H2,1H3,(H2,32,34,38)/b19-11+,30-12+
• InChIKey: CUXWQXBJDICJSO-UBIVFBRMSA-N
• XLogP: 2.70
• TPSA: 139.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 90368090) is 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N1CCOCC1.

What is the InChIKey of 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is CUXWQXBJDICJSO-UBIVFBRMSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c1-16(23(37)35-5-7-39-8-6-35)30-12-19(11-29)18-10-22-31-14-21(36(22)33-13-18)17-3-2-4-20(9-17)34-24(38)32-15-25(26,27)28/h2-4,9-14,16H,5-8,15,29H2,1H3,(H2,32,34,38)/b19-11+,30-12+.

What are the key properties of 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 544.54 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(Z)-1-amino-3-(1-morpholin-4-yl-1-oxopropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 90368090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).