6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C31H28ClF3N6O — CID 134264312

IUPAC6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C31H28ClF3N6O/c1-19-3-9-28(39-27(19)10-8-24-25-15-22(32)6-4-20(25)17-37-29(24)36)30(42)38-23-7-5-21(26(16-23)31(33,34)35)18-41-13-11-40(2)12-14-41/h3-7,9,15-17H,11-14,18H2,1-2H3,(H2,36,37)(H,38,42)
InChIKeyRWRZVNYWIVMYQR-UHFFFAOYSA-N
MW593.05 g/mol
LogP5.59
Rot. Bonds4

About 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide

6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 134264312) has the molecular formula C31H28ClF3N6O and a molecular weight of 593.05 g/mol. Its IUPAC name is 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID134264312
Molecular FormulaC31H28ClF3N6O
Molecular Weight593.05 g/mol
Exact Mass592.20
IUPAC Name6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C31H28ClF3N6O/c1-19-3-9-28(39-27(19)10-8-24-25-15-22(32)6-4-20(25)17-37-29(24)36)30(42)38-23-7-5-21(26(16-23)31(33,34)35)18-41-13-11-40(2)12-14-41/h3-7,9,15-17H,11-14,18H2,1-2H3,(H2,36,37)(H,38,42)
InChIKeyRWRZVNYWIVMYQR-UHFFFAOYSA-N
XLogP5.59
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 134264312) is 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is RWRZVNYWIVMYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N6O/c1-19-3-9-28(39-27(19)10-8-24-25-15-22(32)6-4-20(25)17-37-29(24)36)30(42)38-23-7-5-21(26(16-23)31(33,34)35)18-41-13-11-40(2)12-14-41/h3-7,9,15-17H,11-14,18H2,1-2H3,(H2,36,37)(H,38,42).
What are the key properties of 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 593.05 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 134264312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).