3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide

C25H23ClF2N5O2P — CID 174227539

About 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide

3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide (PubChem CID 174227539) has the molecular formula C25H23ClF2N5O2P and a molecular weight of 529.92 g/mol. Its IUPAC name is 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide
• PubChem CID: 174227539
• Molecular Formula: C25H23ClF2N5O2P
• Molecular Weight: 529.92 g/mol
• Exact Mass: 529.12
• IUPAC Name: 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide
• SMILES: Cc1nc2cc(F)c(-c3ccc(P(C)(C)=O)nc3)nc2c(NC(C)c2cc(C(N)=O)ccc2F)c1Cl
• InChI: InChI=1S/C25H23ClF2N5O2P/c1-12(16-9-14(25(29)34)5-7-17(16)27)32-24-21(26)13(2)31-19-10-18(28)22(33-23(19)24)15-6-8-20(30-11-15)36(3,4)35/h5-12H,1-4H3,(H2,29,34)(H,31,32)
• InChIKey: FURPDRVLYQRHIL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.92
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide?

The IUPAC name of 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide (CID 174227539) is 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide.

What is the SMILES notation for 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide?

The canonical SMILES for 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide is Cc1nc2cc(F)c(-c3ccc(P(C)(C)=O)nc3)nc2c(NC(C)c2cc(C(N)=O)ccc2F)c1Cl.

What is the InChIKey of 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide?

The InChIKey is FURPDRVLYQRHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N5O2P/c1-12(16-9-14(25(29)34)5-7-17(16)27)32-24-21(26)13(2)31-19-10-18(28)22(33-23(19)24)15-6-8-20(30-11-15)36(3,4)35/h5-12H,1-4H3,(H2,29,34)(H,31,32).

What are the key properties of 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide?

3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide has a molecular weight of 529.92 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 174227539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).