[N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid

C26H29F4N4O6P — CID 118946875

About [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid

[N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid (PubChem CID 118946875) has the molecular formula C26H29F4N4O6P and a molecular weight of 600.51 g/mol. Its IUPAC name is [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid.

Molecular Properties

• Compound Name: [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid
• PubChem CID: 118946875
• Molecular Formula: C26H29F4N4O6P
• Molecular Weight: 600.51 g/mol
• Exact Mass: 600.18
• IUPAC Name: [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid
• SMILES: CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(N(CCN(C)C)P(=O)(O)O)cc(C(F)(F)F)c2)c(F)c1
• InChI: InChI=1S/C26H29F4N4O6P/c1-4-40-23-14-24(35)31-15-21(23)16-5-6-17(22(27)9-16)10-25(36)32-19-11-18(26(28,29)30)12-20(13-19)34(41(37,38)39)8-7-33(2)3/h5-6,9,11-15H,4,7-8,10H2,1-3H3,(H,31,35)(H,32,36)(H2,37,38,39)
• InChIKey: LCGPLDSPZKQKFX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 135.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid?

The IUPAC name of [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid (CID 118946875) is [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid.

What is the SMILES notation for [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid?

The canonical SMILES for [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid is CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(N(CCN(C)C)P(=O)(O)O)cc(C(F)(F)F)c2)c(F)c1.

What is the InChIKey of [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid?

The InChIKey is LCGPLDSPZKQKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N4O6P/c1-4-40-23-14-24(35)31-15-21(23)16-5-6-17(22(27)9-16)10-25(36)32-19-11-18(26(28,29)30)12-20(13-19)34(41(37,38)39)8-7-33(2)3/h5-6,9,11-15H,4,7-8,10H2,1-3H3,(H,31,35)(H,32,36)(H2,37,38,39).

What are the key properties of [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid?

[N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid has a molecular weight of 600.51 g/mol, XLogP of 4.24, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid is sourced from PubChem (CID 118946875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).