N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

C30H31F3N8O — CID 91824793

IUPACN-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCCN(CC)c1ccc2ncc(C#Cc3ccnc(NC(=O)c4ccc(CN5CCNCC5)c(C(F)(F)F)c4)c3)n2n1
InChIInChI=1S/C30H31F3N8O/c1-3-40(4-2)28-10-9-27-36-19-24(41(27)38-28)8-5-21-11-12-35-26(17-21)37-29(42)22-6-7-23(25(18-22)30(31,32)33)20-39-15-13-34-14-16-39/h6-7,9-12,17-19,34H,3-4,13-16,20H2,1-2H3,(H,35,37,42)
InChIKeyDBCADGWNSJGZIS-UHFFFAOYSA-N
MW576.63 g/mol
LogP4.05
Rot. Bonds7

About N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 91824793) has the molecular formula C30H31F3N8O and a molecular weight of 576.63 g/mol. Its IUPAC name is N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID91824793
Molecular FormulaC30H31F3N8O
Molecular Weight576.63 g/mol
Exact Mass576.26
IUPAC NameN-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCCN(CC)c1ccc2ncc(C#Cc3ccnc(NC(=O)c4ccc(CN5CCNCC5)c(C(F)(F)F)c4)c3)n2n1
InChIInChI=1S/C30H31F3N8O/c1-3-40(4-2)28-10-9-27-36-19-24(41(27)38-28)8-5-21-11-12-35-26(17-21)37-29(42)22-6-7-23(25(18-22)30(31,32)33)20-39-15-13-34-14-16-39/h6-7,9-12,17-19,34H,3-4,13-16,20H2,1-2H3,(H,35,37,42)
InChIKeyDBCADGWNSJGZIS-UHFFFAOYSA-N
XLogP4.05
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide with MolForge

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Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-(1-piperazinylmethyl)-3-(trifluoromethyl)phenyl)-
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CID 71550931
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CID 71562418
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CID 71605047
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide (CID 91824793) is N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide is CCN(CC)c1ccc2ncc(C#Cc3ccnc(NC(=O)c4ccc(CN5CCNCC5)c(C(F)(F)F)c4)c3)n2n1.
What is the InChIKey of N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is DBCADGWNSJGZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O/c1-3-40(4-2)28-10-9-27-36-19-24(41(27)38-28)8-5-21-11-12-35-26(17-21)37-29(42)22-6-7-23(25(18-22)30(31,32)33)20-39-15-13-34-14-16-39/h6-7,9-12,17-19,34H,3-4,13-16,20H2,1-2H3,(H,35,37,42).
What are the key properties of N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 576.63 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(diethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91824793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).