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

C22H23F3N8O2 — CID 90368066

IUPAC2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C22H23F3N8O2/c1-13(20(34)27-2)28-9-16(8-26)15-7-19-29-11-18(33(19)31-10-15)14-4-3-5-17(6-14)32-21(35)30-12-22(23,24)25/h3-11,13H,12,26H2,1-2H3,(H,27,34)(H2,30,32,35)/b16-8+,28-9+
InChIKeyGOPZAFQGMGEZRO-DPRANMBMSA-N
MW488.47 g/mol
LogP2.59
Rot. Bonds7

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-methylpropanamide

2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-methylpropanamide (PubChem CID 90368066) has the molecular formula C22H23F3N8O2 and a molecular weight of 488.47 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-methylpropanamide.

Molecular Properties

Compound Name2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-methylpropanamide
PubChem CID90368066
Molecular FormulaC22H23F3N8O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Name2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C22H23F3N8O2/c1-13(20(34)27-2)28-9-16(8-26)15-7-19-29-11-18(33(19)31-10-15)14-4-3-5-17(6-14)32-21(35)30-12-22(23,24)25/h3-11,13H,12,26H2,1-2H3,(H,27,34)(H2,30,32,35)/b16-8+,28-9+
InChIKeyGOPZAFQGMGEZRO-DPRANMBMSA-N
XLogP2.59
TPSA138.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-methylpropanamide?
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-methylpropanamide (CID 90368066) 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-methylpropanamide.
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-methylpropanamide?
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-methylpropanamide is CNC(=O)C(C)/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
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-methylpropanamide?
The InChIKey is GOPZAFQGMGEZRO-DPRANMBMSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-13(20(34)27-2)28-9-16(8-26)15-7-19-29-11-18(33(19)31-10-15)14-4-3-5-17(6-14)32-21(35)30-12-22(23,24)25/h3-11,13H,12,26H2,1-2H3,(H,27,34)(H2,30,32,35)/b16-8+,28-9+.
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-methylpropanamide?
2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-methylpropanamide has a molecular weight of 488.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-methylpropanamide is sourced from PubChem (CID 90368066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).