4-[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 134264609

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C31H28ClF3N6O/c1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41/h3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42)
InChIKeyIADNJFDVQIISRR-UHFFFAOYSA-N
MW593.05 g/mol
LogP5.59
Rot. Bonds4

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

4-[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 134264609) has the molecular formula C31H28ClF3N6O and a molecular weight of 593.05 g/mol. Its IUPAC name is 4-[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 Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID134264609
Molecular FormulaC31H28ClF3N6O
Molecular Weight593.05 g/mol
Exact Mass592.20
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C31H28ClF3N6O/c1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41/h3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42)
InChIKeyIADNJFDVQIISRR-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[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 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 134264609) is 4-[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 4-[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 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of 4-[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 IADNJFDVQIISRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N6O/c1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41/h3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
4-[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 4-[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 134264609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).