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

C30H26F4N6O — CID 156598098

IUPAC3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc(N)c5ncccc45)c3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H26F4N6O/c1-39-12-14-40(15-13-39)18-21-9-10-22(16-25(21)30(32,33)34)38-29(41)24-5-2-4-19(26(24)31)7-8-20-17-37-28(35)27-23(20)6-3-11-36-27/h2-6,9-11,16-17H,12-15,18H2,1H3,(H2,35,37)(H,38,41)
InChIKeyWAJLPCVCENFLCN-UHFFFAOYSA-N
MW562.57 g/mol
LogP4.77
Rot. Bonds4

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

3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 156598098) has the molecular formula C30H26F4N6O and a molecular weight of 562.57 g/mol. Its IUPAC name is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID156598098
Molecular FormulaC30H26F4N6O
Molecular Weight562.57 g/mol
Exact Mass562.21
IUPAC Name3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc(N)c5ncccc45)c3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H26F4N6O/c1-39-12-14-40(15-13-39)18-21-9-10-22(16-25(21)30(32,33)34)38-29(41)24-5-2-4-19(26(24)31)7-8-20-17-37-28(35)27-23(20)6-3-11-36-27/h2-6,9-11,16-17H,12-15,18H2,1H3,(H2,35,37)(H,38,41)
InChIKeyWAJLPCVCENFLCN-UHFFFAOYSA-N
XLogP4.77
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 54.77
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]-2-fluoro-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]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 156598098) is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-2-fluoro-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]-2-fluoro-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]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc(N)c5ncccc45)c3F)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WAJLPCVCENFLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N6O/c1-39-12-14-40(15-13-39)18-21-9-10-22(16-25(21)30(32,33)34)38-29(41)24-5-2-4-19(26(24)31)7-8-20-17-37-28(35)27-23(20)6-3-11-36-27/h2-6,9-11,16-17H,12-15,18H2,1H3,(H2,35,37)(H,38,41).
What are the key properties of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 562.57 g/mol, XLogP of 4.77, 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]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 156598098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).