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

C24H23F3N8O — CID 88574052

About 1-[3-[7-[(Z)-1-amino-3-(2-cyano-1-cyclopropylethyl)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-(2-cyano-1-cyclopropylethyl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 88574052) has the molecular formula C24H23F3N8O and a molecular weight of 496.50 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-3-(2-cyano-1-cyclopropylethyl)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-(2-cyano-1-cyclopropylethyl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 88574052
• Molecular Formula: C24H23F3N8O
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.19
• IUPAC Name: 1-[3-[7-[(Z)-1-amino-3-(2-cyano-1-cyclopropylethyl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: N#CCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C1CC1
• InChI: InChI=1S/C24H23F3N8O/c25-24(26,27)14-32-23(36)34-19-3-1-2-16(8-19)21-13-31-22-9-17(12-33-35(21)22)18(10-29)11-30-20(6-7-28)15-4-5-15/h1-3,8-13,15,20H,4-6,14,29H2,(H2,32,34,36)/b18-10+,30-11+
• InChIKey: IFSMVOSJKBPBQC-AGAQEUNISA-N
• XLogP: 4.14
• TPSA: 133.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-cyano-1-cyclopropylethyl)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-(2-cyano-1-cyclopropylethyl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 88574052) is 1-[3-[7-[(Z)-1-amino-3-(2-cyano-1-cyclopropylethyl)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-(2-cyano-1-cyclopropylethyl)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-(2-cyano-1-cyclopropylethyl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C1CC1.

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

The InChIKey is IFSMVOSJKBPBQC-AGAQEUNISA-N. The full InChI is InChI=1S/C24H23F3N8O/c25-24(26,27)14-32-23(36)34-19-3-1-2-16(8-19)21-13-31-22-9-17(12-33-35(21)22)18(10-29)11-30-20(6-7-28)15-4-5-15/h1-3,8-13,15,20H,4-6,14,29H2,(H2,32,34,36)/b18-10+,30-11+.

What are the key properties of 1-[3-[7-[(Z)-1-amino-3-(2-cyano-1-cyclopropylethyl)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-(2-cyano-1-cyclopropylethyl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 496.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(Z)-1-amino-3-(2-cyano-1-cyclopropylethyl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 88574052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).