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

C30H27F3N6O — CID 169447817

IUPAC3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N6O/c1-38-12-14-39(15-13-38)19-23-9-10-24(17-26(23)30(31,32)33)37-29(40)21-5-2-4-20(16-21)7-8-22-18-36-28(34)27-25(22)6-3-11-35-27/h2-6,9-11,16-18H,12-15,19H2,1H3,(H2,34,36)(H,37,40)
InChIKeyWBNIVQNHQROLSV-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.63
Rot. Bonds4

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

3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 169447817) has the molecular formula C30H27F3N6O and a molecular weight of 544.58 g/mol. Its IUPAC name is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID169447817
Molecular FormulaC30H27F3N6O
Molecular Weight544.58 g/mol
Exact Mass544.22
IUPAC Name3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N6O/c1-38-12-14-39(15-13-38)19-23-9-10-24(17-26(23)30(31,32)33)37-29(40)21-5-2-4-20(16-21)7-8-22-18-36-28(34)27-25(22)6-3-11-35-27/h2-6,9-11,16-18H,12-15,19H2,1H3,(H2,34,36)(H,37,40)
InChIKeyWBNIVQNHQROLSV-UHFFFAOYSA-N
XLogP4.63
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.63
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 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 169447817) is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WBNIVQNHQROLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O/c1-38-12-14-39(15-13-38)19-23-9-10-24(17-26(23)30(31,32)33)37-29(40)21-5-2-4-20(16-21)7-8-22-18-36-28(34)27-25(22)6-3-11-35-27/h2-6,9-11,16-18H,12-15,19H2,1H3,(H2,34,36)(H,37,40).
What are the key properties of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 544.58 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 169447817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).