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

C32H31F3N6O — CID 134264415

IUPAC3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H31F3N6O/c1-3-40-13-15-41(16-14-40)20-25-10-11-26(18-28(25)32(33,34)35)39-31(42)23-7-6-21(2)22(17-23)8-9-24-19-38-30(36)29-27(24)5-4-12-37-29/h4-7,10-12,17-19H,3,13-16,20H2,1-2H3,(H2,36,38)(H,39,42)
InChIKeyOVXFIZYZTRXKEC-UHFFFAOYSA-N
MW572.64 g/mol
LogP5.33
Rot. Bonds5

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

3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 134264415) has the molecular formula C32H31F3N6O and a molecular weight of 572.64 g/mol. Its IUPAC name is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID134264415
Molecular FormulaC32H31F3N6O
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC Name3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H31F3N6O/c1-3-40-13-15-41(16-14-40)20-25-10-11-26(18-28(25)32(33,34)35)39-31(42)23-7-6-21(2)22(17-23)8-9-24-19-38-30(36)29-27(24)5-4-12-37-29/h4-7,10-12,17-19H,3,13-16,20H2,1-2H3,(H2,36,38)(H,39,42)
InChIKeyOVXFIZYZTRXKEC-UHFFFAOYSA-N
XLogP5.33
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 55.33
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-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 134264415) is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(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-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is OVXFIZYZTRXKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O/c1-3-40-13-15-41(16-14-40)20-25-10-11-26(18-28(25)32(33,34)35)39-31(42)23-7-6-21(2)22(17-23)8-9-24-19-38-30(36)29-27(24)5-4-12-37-29/h4-7,10-12,17-19H,3,13-16,20H2,1-2H3,(H2,36,38)(H,39,42).
What are the key properties of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 572.64 g/mol, XLogP of 5.33, 5 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-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 134264415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).