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

C32H29F4N5O — CID 155813971

IUPAC3-[2-(1-amino-6-fluoroisoquinolin-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)c2ccc(F)cc12
InChIInChI=1S/C32H29F4N5O/c1-20-3-4-22(15-21(20)5-6-23-18-38-30(37)27-10-8-25(33)16-28(23)27)31(42)39-26-9-7-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41/h3-4,7-10,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42)
InChIKeyATUNJVMZHZUMLV-UHFFFAOYSA-N
MW575.61 g/mol
LogP5.68
Rot. Bonds4

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

3-[2-(1-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155813971) has the molecular formula C32H29F4N5O and a molecular weight of 575.61 g/mol. Its IUPAC name is 3-[2-(1-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(1-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID155813971
Molecular FormulaC32H29F4N5O
Molecular Weight575.61 g/mol
Exact Mass575.23
IUPAC Name3-[2-(1-amino-6-fluoroisoquinolin-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)c2ccc(F)cc12
InChIInChI=1S/C32H29F4N5O/c1-20-3-4-22(15-21(20)5-6-23-18-38-30(37)27-10-8-25(33)16-28(23)27)31(42)39-26-9-7-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41/h3-4,7-10,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42)
InChIKeyATUNJVMZHZUMLV-UHFFFAOYSA-N
XLogP5.68
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 55.68
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-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(1-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 155813971) is 3-[2-(1-amino-6-fluoroisoquinolin-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-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(1-amino-6-fluoroisoquinolin-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)c2ccc(F)cc12.
What is the InChIKey of 3-[2-(1-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ATUNJVMZHZUMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N5O/c1-20-3-4-22(15-21(20)5-6-23-18-38-30(37)27-10-8-25(33)16-28(23)27)31(42)39-26-9-7-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41/h3-4,7-10,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42).
What are the key properties of 3-[2-(1-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(1-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 575.61 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155813971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).