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

C23H25F3N8O2 — CID 88574128

IUPAC2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N,N-dimethylpropanamide
SMILESCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N(C)C
InChIInChI=1S/C23H25F3N8O2/c1-14(21(35)33(2)3)28-10-17(9-27)16-8-20-29-12-19(34(20)31-11-16)15-5-4-6-18(7-15)32-22(36)30-13-23(24,25)26/h4-12,14H,13,27H2,1-3H3,(H2,30,32,36)/b17-9+,28-10+
InChIKeyVGNTTXWLKQQCKE-JUHSUOEFSA-N
MW502.50 g/mol
LogP2.93
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,N-dimethylpropanamide

2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N,N-dimethylpropanamide (PubChem CID 88574128) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 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,N-dimethylpropanamide.

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,N-dimethylpropanamide
PubChem CID88574128
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
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,N-dimethylpropanamide
SMILESCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N(C)C
InChIInChI=1S/C23H25F3N8O2/c1-14(21(35)33(2)3)28-10-17(9-27)16-8-20-29-12-19(34(20)31-11-16)15-5-4-6-18(7-15)32-22(36)30-13-23(24,25)26/h4-12,14H,13,27H2,1-3H3,(H2,30,32,36)/b17-9+,28-10+
InChIKeyVGNTTXWLKQQCKE-JUHSUOEFSA-N
XLogP2.93
TPSA130.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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,N-dimethylpropanamide?
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,N-dimethylpropanamide (CID 88574128) 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,N-dimethylpropanamide.
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,N-dimethylpropanamide?
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,N-dimethylpropanamide is CC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N(C)C.
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,N-dimethylpropanamide?
The InChIKey is VGNTTXWLKQQCKE-JUHSUOEFSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-14(21(35)33(2)3)28-10-17(9-27)16-8-20-29-12-19(34(20)31-11-16)15-5-4-6-18(7-15)32-22(36)30-13-23(24,25)26/h4-12,14H,13,27H2,1-3H3,(H2,30,32,36)/b17-9+,28-10+.
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,N-dimethylpropanamide?
2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N,N-dimethylpropanamide has a molecular weight of 502.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 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,N-dimethylpropanamide is sourced from PubChem (CID 88574128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).