N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C30H29F3N8O2 — CID 123135827

IUPACN-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cnc5ccc(NC(C)=O)nn45)ccn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H29F3N8O2/c1-3-39-12-14-40(15-13-39)19-23-6-5-22(17-25(23)30(31,32)33)29(43)37-27-16-21(10-11-34-27)4-7-24-18-35-28-9-8-26(36-20(2)42)38-41(24)28/h5-6,8-11,16-18H,3,12-15,19H2,1-2H3,(H,34,37,43)(H,36,38,42)
InChIKeyWEHCWJDLXQUGHZ-UHFFFAOYSA-N
MW590.61 g/mol
LogP3.89
Rot. Bonds6

About N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 123135827) has the molecular formula C30H29F3N8O2 and a molecular weight of 590.61 g/mol. Its IUPAC name is N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID123135827
Molecular FormulaC30H29F3N8O2
Molecular Weight590.61 g/mol
Exact Mass590.24
IUPAC NameN-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cnc5ccc(NC(C)=O)nn45)ccn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H29F3N8O2/c1-3-39-12-14-40(15-13-39)19-23-6-5-22(17-25(23)30(31,32)33)29(43)37-27-16-21(10-11-34-27)4-7-24-18-35-28-9-8-26(36-20(2)42)38-41(24)28/h5-6,8-11,16-18H,3,12-15,19H2,1-2H3,(H,34,37,43)(H,36,38,42)
InChIKeyWEHCWJDLXQUGHZ-UHFFFAOYSA-N
XLogP3.89
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.61
LogP ≤ 53.89
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-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-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
3-(2-imidazo[1,2-a]pyrazin-5-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
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Clk-IN-T3
CID 132585205
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CID 56929808

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 123135827) is N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cnc5ccc(NC(C)=O)nn45)ccn3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WEHCWJDLXQUGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O2/c1-3-39-12-14-40(15-13-39)19-23-6-5-22(17-25(23)30(31,32)33)29(43)37-27-16-21(10-11-34-27)4-7-24-18-35-28-9-8-26(36-20(2)42)38-41(24)28/h5-6,8-11,16-18H,3,12-15,19H2,1-2H3,(H,34,37,43)(H,36,38,42).
What are the key properties of N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 590.61 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6-acetamidoimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123135827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).