2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide

C27H26F3N9O2 — CID 88574033

About 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide

2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 88574033) has the molecular formula C27H26F3N9O2 and a molecular weight of 565.56 g/mol. Its IUPAC name is 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 88574033
• Molecular Formula: C27H26F3N9O2
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.22
• IUPAC Name: 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide
• SMILES: CC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C27H26F3N9O2/c1-17(25(40)35-14-22-6-2-3-8-32-22)33-12-20(11-31)19-10-24-34-15-23(39(24)37-13-19)18-5-4-7-21(9-18)38-26(41)36-16-27(28,29)30/h2-13,15,17H,14,16,31H2,1H3,(H,35,40)(H2,36,38,41)/b20-11+,33-12+
• InChIKey: KCIWXTHEZYTTJE-PAYHLMKYSA-N
• XLogP: 3.55
• TPSA: 151.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
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 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide (CID 88574033) is 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide is CC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)NCc1ccccn1.

What is the InChIKey of 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is KCIWXTHEZYTTJE-PAYHLMKYSA-N. The full InChI is InChI=1S/C27H26F3N9O2/c1-17(25(40)35-14-22-6-2-3-8-32-22)33-12-20(11-31)19-10-24-34-15-23(39(24)37-13-19)18-5-4-7-21(9-18)38-26(41)36-16-27(28,29)30/h2-13,15,17H,14,16,31H2,1H3,(H,35,40)(H2,36,38,41)/b20-11+,33-12+.

What are the key properties of 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide?

2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 565.56 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 88574033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).