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

C32H30F3N5O — CID 123920373

IUPAC3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C32H30F3N5O/c1-21-7-8-23(17-22(21)9-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40/h3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41)
InChIKeyAVJRYXYYXOTLJT-UHFFFAOYSA-N
MW557.62 g/mol
LogP5.54
Rot. Bonds4

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

3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 123920373) has the molecular formula C32H30F3N5O and a molecular weight of 557.62 g/mol. Its IUPAC name is 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID123920373
Molecular FormulaC32H30F3N5O
Molecular Weight557.62 g/mol
Exact Mass557.24
IUPAC Name3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C32H30F3N5O/c1-21-7-8-23(17-22(21)9-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40/h3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41)
InChIKeyAVJRYXYYXOTLJT-UHFFFAOYSA-N
XLogP5.54
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.54
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 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 123920373) is 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12.
What is the InChIKey of 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AVJRYXYYXOTLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O/c1-21-7-8-23(17-22(21)9-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40/h3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41).
What are the key properties of 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 557.62 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123920373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).