1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea

C25H25F3N6O5S — CID 91041620

About 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea

1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (PubChem CID 91041620) has the molecular formula C25H25F3N6O5S and a molecular weight of 578.57 g/mol. Its IUPAC name is 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
• PubChem CID: 91041620
• Molecular Formula: C25H25F3N6O5S
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.16
• IUPAC Name: 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cnc3c(c2)c(=O)c(C(O)OCC)cn3CCO)cn1
• InChI: InChI=1S/C25H25F3N6O5S/c1-3-29-24(38)33-19-8-14(22-32-18(12-40-22)25(26,27)28)16(10-30-19)13-7-15-20(36)17(23(37)39-4-2)11-34(5-6-35)21(15)31-9-13/h7-12,23,35,37H,3-6H2,1-2H3,(H2,29,30,33,38)
• InChIKey: LMTZRUQZFSDFHZ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 151.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?

The IUPAC name of 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (CID 91041620) is 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.

What is the SMILES notation for 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?

The canonical SMILES for 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cnc3c(c2)c(=O)c(C(O)OCC)cn3CCO)cn1.

What is the InChIKey of 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?

The InChIKey is LMTZRUQZFSDFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O5S/c1-3-29-24(38)33-19-8-14(22-32-18(12-40-22)25(26,27)28)16(10-30-19)13-7-15-20(36)17(23(37)39-4-2)11-34(5-6-35)21(15)31-9-13/h7-12,23,35,37H,3-6H2,1-2H3,(H2,29,30,33,38).

What are the key properties of 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?

1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea has a molecular weight of 578.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-[ethoxy(hydroxy)methyl]-8-(2-hydroxyethyl)-5-oxo-1,8-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 91041620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).