ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate

C27H28F3N7O4S — CID 68748480

About ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 68748480) has the molecular formula C27H28F3N7O4S and a molecular weight of 603.63 g/mol. Its IUPAC name is ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 68748480
• Molecular Formula: C27H28F3N7O4S
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.19
• IUPAC Name: ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cnc3c(c2)c(=O)c(C(=O)OCC)cn3CCN(C)C)cn1
• InChI: InChI=1S/C27H28F3N7O4S/c1-5-31-26(40)35-21-10-16(24-34-20(14-42-24)27(28,29)30)18(12-32-21)15-9-17-22(38)19(25(39)41-6-2)13-37(8-7-36(3)4)23(17)33-11-15/h9-14H,5-8H2,1-4H3,(H2,31,32,35,40)
• InChIKey: WTJBBAOIJVBJPO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 68748480) is ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cnc3c(c2)c(=O)c(C(=O)OCC)cn3CCN(C)C)cn1.

What is the InChIKey of ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is WTJBBAOIJVBJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O4S/c1-5-31-26(40)35-21-10-16(24-34-20(14-42-24)27(28,29)30)18(12-32-21)15-9-17-22(38)19(25(39)41-6-2)13-37(8-7-36(3)4)23(17)33-11-15/h9-14H,5-8H2,1-4H3,(H2,31,32,35,40).

What are the key properties of ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 603.63 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(dimethylamino)ethyl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 68748480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).