4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide

C30H27F3N6O — CID 154186444

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cncc5cccnc45)ccn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N6O/c1-2-38-12-14-39(15-13-38)20-25-8-7-22(17-26(25)30(31,32)33)29(40)37-27-16-21(9-11-35-27)5-6-24-19-34-18-23-4-3-10-36-28(23)24/h3-4,7-11,16-19H,2,12-15,20H2,1H3,(H,35,37,40)
InChIKeyMKDHWUOWIHUHNY-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.83
Rot. Bonds5

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 154186444) has the molecular formula C30H27F3N6O and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID154186444
Molecular FormulaC30H27F3N6O
Molecular Weight544.58 g/mol
Exact Mass544.22
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cncc5cccnc45)ccn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N6O/c1-2-38-12-14-39(15-13-38)20-25-8-7-22(17-26(25)30(31,32)33)29(40)37-27-16-21(9-11-35-27)5-6-24-19-34-18-23-4-3-10-36-28(23)24/h3-4,7-11,16-19H,2,12-15,20H2,1H3,(H,35,37,40)
InChIKeyMKDHWUOWIHUHNY-UHFFFAOYSA-N
XLogP4.83
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 123281405
N-[4-[2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 123199597
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid
CID 162155775
N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144888698
N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 123372998
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea
CID 123687280
N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 144888679
tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123323870
1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123481441
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea
CID 123619558
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine
CID 144888954
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide
CID 144752802

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide (CID 154186444) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cncc5cccnc45)ccn3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MKDHWUOWIHUHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O/c1-2-38-12-14-39(15-13-38)20-25-8-7-22(17-26(25)30(31,32)33)29(40)37-27-16-21(9-11-35-27)5-6-24-19-34-18-23-4-3-10-36-28(23)24/h3-4,7-11,16-19H,2,12-15,20H2,1H3,(H,35,37,40).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 544.58 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154186444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).