2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide

C28H24F3N5O2 — CID 86567532

IUPAC2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cnc(C#Cc4cncc5ccccc45)o3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H24F3N5O2/c1-35-10-12-36(13-11-35)18-21-6-8-22(14-24(21)28(29,30)31)34-27(37)25-17-33-26(38-25)9-7-20-16-32-15-19-4-2-3-5-23(19)20/h2-6,8,14-17H,10-13,18H2,1H3,(H,34,37)
InChIKeyGABDNJXSHKLYPY-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.64
Rot. Bonds4

About 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide

2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide (PubChem CID 86567532) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide
PubChem CID86567532
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cnc(C#Cc4cncc5ccccc45)o3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H24F3N5O2/c1-35-10-12-36(13-11-35)18-21-6-8-22(14-24(21)28(29,30)31)34-27(37)25-17-33-26(38-25)9-7-20-16-32-15-19-4-2-3-5-23(19)20/h2-6,8,14-17H,10-13,18H2,1H3,(H,34,37)
InChIKeyGABDNJXSHKLYPY-UHFFFAOYSA-N
XLogP4.64
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide (CID 86567532) is 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cnc(C#Cc4cncc5ccccc45)o3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide?
The InChIKey is GABDNJXSHKLYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-35-10-12-36(13-11-35)18-21-6-8-22(14-24(21)28(29,30)31)34-27(37)25-17-33-26(38-25)9-7-20-16-32-15-19-4-2-3-5-23(19)20/h2-6,8,14-17H,10-13,18H2,1H3,(H,34,37).
What are the key properties of 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide?
2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 86567532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).