4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C30H34F3N7O2 — CID 164627018

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5ccc(OC)nn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H34F3N7O2/c1-4-38-11-13-39(14-12-38)19-22-7-6-21(15-25(22)30(31,32)33)29(41)36-23-8-5-20(2)26(16-23)34-17-24-18-35-27-9-10-28(42-3)37-40(24)27/h5-10,15-16,18,34H,4,11-14,17,19H2,1-3H3,(H,36,41)
InChIKeyTWDGYFACSVLNHX-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.07
Rot. Bonds9

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 164627018) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID164627018
Molecular FormulaC30H34F3N7O2
Molecular Weight581.64 g/mol
Exact Mass581.27
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5ccc(OC)nn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H34F3N7O2/c1-4-38-11-13-39(14-12-38)19-22-7-6-21(15-25(22)30(31,32)33)29(41)36-23-8-5-20(2)26(16-23)34-17-24-18-35-27-9-10-28(42-3)37-40(24)27/h5-10,15-16,18,34H,4,11-14,17,19H2,1-3H3,(H,36,41)
InChIKeyTWDGYFACSVLNHX-UHFFFAOYSA-N
XLogP5.07
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bay-1217389
CID 78320750
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 67347910
N-cyclopropyl-4-[6-(3-fluoro-4-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735277
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 76285528
3-[2-(Imidazo[1,2-b]pyridazin-3-yl)ethyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
CID 46837264
(E)-N-(4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)vinyl)-4-methylbenzamide
CID 53302361
N-cyclopropyl-4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
CID 66554609
4-[6-cyclohexyloxy-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide
CID 66598613
N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625292
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 148174957

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 164627018) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5ccc(OC)nn45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is TWDGYFACSVLNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-4-38-11-13-39(14-12-38)19-22-7-6-21(15-25(22)30(31,32)33)29(41)36-23-8-5-20(2)26(16-23)34-17-24-18-35-27-9-10-28(42-3)37-40(24)27/h5-10,15-16,18,34H,4,11-14,17,19H2,1-3H3,(H,36,41).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 581.64 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(6-methoxyimidazo[1,2-b]pyridazin-3-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 164627018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).