6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C30H26F3N5O — CID 86567537

IUPAC6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cncc5ccccc45)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H26F3N5O/c1-37-13-15-38(16-14-37)20-23-10-12-25(17-27(23)30(31,32)33)36-29(39)28-8-4-6-24(35-28)11-9-22-19-34-18-21-5-2-3-7-26(21)22/h2-8,10,12,17-19H,13-16,20H2,1H3,(H,36,39)
InChIKeyVRJFTVLWJHRZLX-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.05
Rot. Bonds4

About 6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide

6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 86567537) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is 6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID86567537
Molecular FormulaC30H26F3N5O
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cncc5ccccc45)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H26F3N5O/c1-37-13-15-38(16-14-37)20-23-10-12-25(17-27(23)30(31,32)33)36-29(39)28-8-4-6-24(35-28)11-9-22-19-34-18-21-5-2-3-7-26(21)22/h2-8,10,12,17-19H,13-16,20H2,1H3,(H,36,39)
InChIKeyVRJFTVLWJHRZLX-UHFFFAOYSA-N
XLogP5.05
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
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 6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 86567537) is 6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cncc5ccccc45)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is VRJFTVLWJHRZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O/c1-37-13-15-38(16-14-37)20-23-10-12-25(17-27(23)30(31,32)33)36-29(39)28-8-4-6-24(35-28)11-9-22-19-34-18-21-5-2-3-7-26(21)22/h2-8,10,12,17-19H,13-16,20H2,1H3,(H,36,39).
What are the key properties of 6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 86567537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).