3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C32H29F3N4O2 — CID 86567606

IUPAC3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12
InChIInChI=1S/C32H29F3N4O2/c1-38-13-15-39(16-14-38)21-26-9-11-27(18-29(26)32(33,34)35)37-31(40)23-10-12-30(41-2)22(17-23)7-8-25-20-36-19-24-5-3-4-6-28(24)25/h3-6,9-12,17-20H,13-16,21H2,1-2H3,(H,37,40)
InChIKeySRPADBYISZOWLI-UHFFFAOYSA-N
MW558.60 g/mol
LogP5.66
Rot. Bonds5

About 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 86567606) has the molecular formula C32H29F3N4O2 and a molecular weight of 558.60 g/mol. Its IUPAC name is 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID86567606
Molecular FormulaC32H29F3N4O2
Molecular Weight558.60 g/mol
Exact Mass558.22
IUPAC Name3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12
InChIInChI=1S/C32H29F3N4O2/c1-38-13-15-39(16-14-38)21-26-9-11-27(18-29(26)32(33,34)35)37-31(40)23-10-12-30(41-2)22(17-23)7-8-25-20-36-19-24-5-3-4-6-28(24)25/h3-6,9-12,17-20H,13-16,21H2,1-2H3,(H,37,40)
InChIKeySRPADBYISZOWLI-UHFFFAOYSA-N
XLogP5.66
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 86567606) is 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.
What is the InChIKey of 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SRPADBYISZOWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O2/c1-38-13-15-39(16-14-38)21-26-9-11-27(18-29(26)32(33,34)35)37-31(40)23-10-12-30(41-2)22(17-23)7-8-25-20-36-19-24-5-3-4-6-28(24)25/h3-6,9-12,17-20H,13-16,21H2,1-2H3,(H,37,40).
What are the key properties of 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 558.60 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isoquinolin-4-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86567606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).