4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide

C21H20F3N5O3S — CID 91378678

About 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 91378678) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 91378678
• Molecular Formula: C21H20F3N5O3S
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.12
• IUPAC Name: 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: COCC#Cc1ccc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(NCC(F)(F)F)c2n1
• InChI: InChI=1S/C21H20F3N5O3S/c1-32-10-2-3-15-6-9-17-20(28-15)18(27-13-21(22,23)24)11-19(29-17)26-12-14-4-7-16(8-5-14)33(25,30)31/h4-9,11H,10,12-13H2,1H3,(H2,25,30,31)(H2,26,27,29)
• InChIKey: MLCFGIJASIJQEZ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide (CID 91378678) is 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide is COCC#Cc1ccc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(NCC(F)(F)F)c2n1.

What is the InChIKey of 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide?

The InChIKey is MLCFGIJASIJQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-32-10-2-3-15-6-9-17-20(28-15)18(27-13-21(22,23)24)11-19(29-17)26-12-14-4-7-16(8-5-14)33(25,30)31/h4-9,11H,10,12-13H2,1H3,(H2,25,30,31)(H2,26,27,29).

What are the key properties of 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide?

4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 479.48 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-(3-methoxyprop-1-ynyl)-4-(2,2,2-trifluoroethylamino)-1,5-naphthyridin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 91378678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).