1-[3-[7-[(Z)-1-amino-3-(1-cyanopropan-2-ylimino)prop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C22H21F3N8O — CID 88573984

About 1-[3-[7-[(Z)-1-amino-3-(1-cyanopropan-2-ylimino)prop-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-cyanopropan-2-ylimino)prop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 88573984) has the molecular formula C22H21F3N8O and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-3-(1-cyanopropan-2-ylimino)prop-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-cyanopropan-2-ylimino)prop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 88573984
• Molecular Formula: C22H21F3N8O
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.18
• IUPAC Name: 1-[3-[7-[(Z)-1-amino-3-(1-cyanopropan-2-ylimino)prop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: CC(CC#N)/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
• InChI: InChI=1S/C22H21F3N8O/c1-14(5-6-26)28-10-17(9-27)16-8-20-29-12-19(33(20)31-11-16)15-3-2-4-18(7-15)32-21(34)30-13-22(23,24)25/h2-4,7-12,14H,5,13,27H2,1H3,(H2,30,32,34)/b17-9+,28-10+
• InChIKey: AACODSWUQNBQPK-JUHSUOEFSA-N
• XLogP: 3.75
• TPSA: 133.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	3.75
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-(1-cyanopropan-2-ylimino)prop-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-cyanopropan-2-ylimino)prop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 88573984) is 1-[3-[7-[(Z)-1-amino-3-(1-cyanopropan-2-ylimino)prop-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-cyanopropan-2-ylimino)prop-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-cyanopropan-2-ylimino)prop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(CC#N)/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.

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

The InChIKey is AACODSWUQNBQPK-JUHSUOEFSA-N. The full InChI is InChI=1S/C22H21F3N8O/c1-14(5-6-26)28-10-17(9-27)16-8-20-29-12-19(33(20)31-11-16)15-3-2-4-18(7-15)32-21(34)30-13-22(23,24)25/h2-4,7-12,14H,5,13,27H2,1H3,(H2,30,32,34)/b17-9+,28-10+.

What are the key properties of 1-[3-[7-[(Z)-1-amino-3-(1-cyanopropan-2-ylimino)prop-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-cyanopropan-2-ylimino)prop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 470.46 g/mol, XLogP of 3.75, 7 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-(1-cyanopropan-2-ylimino)prop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 88573984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).