1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile

C29H28F3N7O2 — CID 160939856

IUPAC1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile
SMILESCC(C(=O)N1CCC(C#N)CC1)n1cc(-c2cnn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C29H28F3N7O2/c1-19(28(41)37-9-6-20(14-33)7-10-37)38-18-24(16-35-38)23-13-27-34-17-26(39(27)36-15-23)22-4-2-3-21(11-22)12-25(40)5-8-29(30,31)32/h2-4,11,13,15-20H,5-10,12H2,1H3
InChIKeySUJBZOCQQADHNU-UHFFFAOYSA-N
MW563.58 g/mol
LogP5.04
Rot. Bonds8

About 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile

1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile (PubChem CID 160939856) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile
PubChem CID160939856
Molecular FormulaC29H28F3N7O2
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile
SMILESCC(C(=O)N1CCC(C#N)CC1)n1cc(-c2cnn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C29H28F3N7O2/c1-19(28(41)37-9-6-20(14-33)7-10-37)38-18-24(16-35-38)23-13-27-34-17-26(39(27)36-15-23)22-4-2-3-21(11-22)12-25(40)5-8-29(30,31)32/h2-4,11,13,15-20H,5-10,12H2,1H3
InChIKeySUJBZOCQQADHNU-UHFFFAOYSA-N
XLogP5.04
TPSA109.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile (CID 160939856) is 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile is CC(C(=O)N1CCC(C#N)CC1)n1cc(-c2cnn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile?
The InChIKey is SUJBZOCQQADHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-19(28(41)37-9-6-20(14-33)7-10-37)38-18-24(16-35-38)23-13-27-34-17-26(39(27)36-15-23)22-4-2-3-21(11-22)12-25(40)5-8-29(30,31)32/h2-4,11,13,15-20H,5-10,12H2,1H3.
What are the key properties of 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile?
1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile has a molecular weight of 563.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 160939856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).