3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride

C27H26ClF3N6S — CID 24735949

About 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride

3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride (PubChem CID 24735949) has the molecular formula C27H26ClF3N6S and a molecular weight of 559.06 g/mol. Its IUPAC name is 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride
• PubChem CID: 24735949
• Molecular Formula: C27H26ClF3N6S
• Molecular Weight: 559.06 g/mol
• Exact Mass: 558.16
• IUPAC Name: 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride
• SMILES: Cl.N#Cc1cccc(CNCCN2CCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)c1
• InChI: InChI=1S/C27H25F3N6S.ClH/c28-27(29,30)24-5-4-22-25(34-24)23(21-6-13-37-18-21)17-33-26(22)36-11-9-35(10-12-36)8-7-32-16-20-3-1-2-19(14-20)15-31;/h1-6,13-14,17-18,32H,7-12,16H2;1H
• InChIKey: YGKUUXPLGDZOAF-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 68.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.06
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride?

The IUPAC name of 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride (CID 24735949) is 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride.

What is the SMILES notation for 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride?

The canonical SMILES for 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(CNCCN2CCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)c1.

What is the InChIKey of 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride?

The InChIKey is YGKUUXPLGDZOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6S.ClH/c28-27(29,30)24-5-4-22-25(34-24)23(21-6-13-37-18-21)17-33-26(22)36-11-9-35(10-12-36)8-7-32-16-20-3-1-2-19(14-20)15-31;/h1-6,13-14,17-18,32H,7-12,16H2;1H.

What are the key properties of 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride?

3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride has a molecular weight of 559.06 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 24735949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).