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

C30H26F3N5O — CID 86567607

IUPAC4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(C#Cc4cncc5ccccc45)ccn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H26F3N5O/c1-37-12-14-38(15-13-37)20-24-8-9-25(17-27(24)30(31,32)33)36-29(39)28-16-21(10-11-35-28)6-7-23-19-34-18-22-4-2-3-5-26(22)23/h2-5,8-11,16-19H,12-15,20H2,1H3,(H,36,39)
InChIKeyZTKWDTSRXOVGPP-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.05
Rot. Bonds4

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

4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 86567607) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is 4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID86567607
Molecular FormulaC30H26F3N5O
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(C#Cc4cncc5ccccc45)ccn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H26F3N5O/c1-37-12-14-38(15-13-37)20-24-8-9-25(17-27(24)30(31,32)33)36-29(39)28-16-21(10-11-35-28)6-7-23-19-34-18-22-4-2-3-5-26(22)23/h2-5,8-11,16-19H,12-15,20H2,1H3,(H,36,39)
InChIKeyZTKWDTSRXOVGPP-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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Related Compounds

CID 44814409
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CID 16109040
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CID 11430774
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CID 11669282
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CID 16109024
CID 16109024
CID 46179491
CID 46179491
CID 49797851
CID 49797851
CID 59226389
CID 59226389
CID 2126848
CID 2126848
CID 76871930
CID 76871930
CID 91995965
CID 91995965
CID 118009698
CID 118009698

Frequently Asked Questions

What is the IUPAC name of 4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 86567607) is 4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cc(C#Cc4cncc5ccccc45)ccn3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is ZTKWDTSRXOVGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O/c1-37-12-14-38(15-13-37)20-24-8-9-25(17-27(24)30(31,32)33)36-29(39)28-16-21(10-11-35-28)6-7-23-19-34-18-22-4-2-3-5-26(22)23/h2-5,8-11,16-19H,12-15,20H2,1H3,(H,36,39).
What are the key properties of 4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
4-(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 4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 86567607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).