5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C29H26F3N7O — CID 155927613

IUPAC5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H26F3N7O/c1-38-9-11-39(12-10-38)18-21-6-7-23(14-25(21)29(30,31)32)37-28(40)22-13-19(15-34-16-22)4-5-20-17-36-27(33)26-24(20)3-2-8-35-26/h2-3,6-8,13-17H,9-12,18H2,1H3,(H2,33,36)(H,37,40)
InChIKeyXIWHTFJGIGNJFL-UHFFFAOYSA-N
MW545.57 g/mol
LogP4.03
Rot. Bonds4

About 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 155927613) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID155927613
Molecular FormulaC29H26F3N7O
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC Name5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H26F3N7O/c1-38-9-11-39(12-10-38)18-21-6-7-23(14-25(21)29(30,31)32)37-28(40)22-13-19(15-34-16-22)4-5-20-17-36-27(33)26-24(20)3-2-8-35-26/h2-3,6-8,13-17H,9-12,18H2,1H3,(H2,33,36)(H,37,40)
InChIKeyXIWHTFJGIGNJFL-UHFFFAOYSA-N
XLogP4.03
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 155927613) is 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is XIWHTFJGIGNJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-38-9-11-39(12-10-38)18-21-6-7-23(14-25(21)29(30,31)32)37-28(40)22-13-19(15-34-16-22)4-5-20-17-36-27(33)26-24(20)3-2-8-35-26/h2-3,6-8,13-17H,9-12,18H2,1H3,(H2,33,36)(H,37,40).
What are the key properties of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 545.57 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155927613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).