4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C31H27ClF3N5O — CID 134264283

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H27ClF3N5O/c1-39-12-14-40(15-13-39)19-23-8-10-25(17-28(23)31(33,34)35)38-30(41)21-5-2-20(3-6-21)4-11-26-27-16-24(32)9-7-22(27)18-37-29(26)36/h2-3,5-10,16-18H,12-15,19H2,1H3,(H2,36,37)(H,38,41)
InChIKeyMVFXMYBQJMGOGA-UHFFFAOYSA-N
MW578.04 g/mol
LogP5.89
Rot. Bonds4

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 134264283) has the molecular formula C31H27ClF3N5O and a molecular weight of 578.04 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID134264283
Molecular FormulaC31H27ClF3N5O
Molecular Weight578.04 g/mol
Exact Mass577.19
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H27ClF3N5O/c1-39-12-14-40(15-13-39)19-23-8-10-25(17-28(23)31(33,34)35)38-30(41)21-5-2-20(3-6-21)4-11-26-27-16-24(32)9-7-22(27)18-37-29(26)36/h2-3,5-10,16-18H,12-15,19H2,1H3,(H2,36,37)(H,38,41)
InChIKeyMVFXMYBQJMGOGA-UHFFFAOYSA-N
XLogP5.89
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.04
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 134264283) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MVFXMYBQJMGOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N5O/c1-39-12-14-40(15-13-39)19-23-8-10-25(17-28(23)31(33,34)35)38-30(41)21-5-2-20(3-6-21)4-11-26-27-16-24(32)9-7-22(27)18-37-29(26)36/h2-3,5-10,16-18H,12-15,19H2,1H3,(H2,36,37)(H,38,41).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 578.04 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 134264283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).