4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C29H32F3N7O — CID 164612969

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N7O/c1-3-37-11-13-38(14-12-37)19-22-8-7-21(15-25(22)29(30,31)32)28(40)36-23-9-6-20(2)26(16-23)33-17-24-18-34-27-5-4-10-35-39(24)27/h4-10,15-16,18,33H,3,11-14,17,19H2,1-2H3,(H,36,40)
InChIKeyHBBUWQLBIADUBO-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.06
Rot. Bonds8

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

4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 164612969) has the molecular formula C29H32F3N7O and a molecular weight of 551.62 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID164612969
Molecular FormulaC29H32F3N7O
Molecular Weight551.62 g/mol
Exact Mass551.26
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N7O/c1-3-37-11-13-38(14-12-37)19-22-8-7-21(15-25(22)29(30,31)32)28(40)36-23-9-6-20(2)26(16-23)33-17-24-18-34-27-5-4-10-35-39(24)27/h4-10,15-16,18,33H,3,11-14,17,19H2,1-2H3,(H,36,40)
InChIKeyHBBUWQLBIADUBO-UHFFFAOYSA-N
XLogP5.06
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 134359923
N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 72704853
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
CID 118494438
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126713284
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126550921
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11284583
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylbenzamide
CID 118879914
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 16745811
tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate
CID 163276209
N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146476110
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide
CID 16745810

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 164612969) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HBBUWQLBIADUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O/c1-3-37-11-13-38(14-12-37)19-22-8-7-21(15-25(22)29(30,31)32)28(40)36-23-9-6-20(2)26(16-23)33-17-24-18-34-27-5-4-10-35-39(24)27/h4-10,15-16,18,33H,3,11-14,17,19H2,1-2H3,(H,36,40).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 551.62 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 164612969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).