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

C27H30F3N9O3 — CID 147547585

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

2-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide (PubChem CID 147547585) has the molecular formula C27H30F3N9O3 and a molecular weight of 585.59 g/mol. Its IUPAC name is 2-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
• PubChem CID: 147547585
• Molecular Formula: C27H30F3N9O3
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.24
• IUPAC Name: 2-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
• SMILES: CC(/N=C/C(=CN)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C27H30F3N9O3/c1-17(25(41)32-7-9-38-8-3-6-24(38)40)33-13-20(12-31)19-11-23-34-15-22(39(23)36-14-19)18-4-2-5-21(10-18)37-26(42)35-16-27(28,29)30/h2,4-5,10-15,17H,3,6-9,16,31H2,1H3,(H,32,41)(H2,35,37,42)/b20-12?,33-13+
• InChIKey: CRKPEPMJKHKDPT-RGOYPFFISA-N
• XLogP: 2.58
• TPSA: 159.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	2.58
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-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?

The IUPAC name of 2-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide (CID 147547585) is 2-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide.

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

The canonical SMILES for 2-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide is CC(/N=C/C(=CN)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)NCCN1CCCC1=O.

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

The InChIKey is CRKPEPMJKHKDPT-RGOYPFFISA-N. The full InChI is InChI=1S/C27H30F3N9O3/c1-17(25(41)32-7-9-38-8-3-6-24(38)40)33-13-20(12-31)19-11-23-34-15-22(39(23)36-14-19)18-4-2-5-21(10-18)37-26(42)35-16-27(28,29)30/h2,4-5,10-15,17H,3,6-9,16,31H2,1H3,(H,32,41)(H2,35,37,42)/b20-12?,33-13+.

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

2-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide has a molecular weight of 585.59 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 147547585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).