1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile

C27H26F3N7O2 — CID 158023060

IUPAC1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile
SMILESCC(/N=C/C(=CN)c1cnn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1)C(=O)N1CC(C#N)C1
InChIInChI=1S/C27H26F3N7O2/c1-17(26(39)36-15-19(10-31)16-36)33-12-22(11-32)21-9-25-34-14-24(37(25)35-13-21)20-4-2-3-18(7-20)8-23(38)5-6-27(28,29)30/h2-4,7,9,11-14,17,19H,5-6,8,15-16,32H2,1H3/b22-11?,33-12+
InChIKeyWOMUGCQECVISGF-VIFMQWEXSA-N
MW537.55 g/mol
LogP3.59
Rot. Bonds9

About 1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile

1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile (PubChem CID 158023060) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile
PubChem CID158023060
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile
SMILESCC(/N=C/C(=CN)c1cnn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1)C(=O)N1CC(C#N)C1
InChIInChI=1S/C27H26F3N7O2/c1-17(26(39)36-15-19(10-31)16-36)33-12-22(11-32)21-9-25-34-14-24(37(25)35-13-21)20-4-2-3-18(7-20)8-23(38)5-6-27(28,29)30/h2-4,7,9,11-14,17,19H,5-6,8,15-16,32H2,1H3/b22-11?,33-12+
InChIKeyWOMUGCQECVISGF-VIFMQWEXSA-N
XLogP3.59
TPSA129.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile (CID 158023060) is 1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile is CC(/N=C/C(=CN)c1cnn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1)C(=O)N1CC(C#N)C1.
What is the InChIKey of 1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile?
The InChIKey is WOMUGCQECVISGF-VIFMQWEXSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-17(26(39)36-15-19(10-31)16-36)33-12-22(11-32)21-9-25-34-14-24(37(25)35-13-21)20-4-2-3-18(7-20)8-23(38)5-6-27(28,29)30/h2-4,7,9,11-14,17,19H,5-6,8,15-16,32H2,1H3/b22-11?,33-12+.
What are the key properties of 1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile?
1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile has a molecular weight of 537.55 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]propanoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 158023060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).