7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide

C26H28FN5O5 — CID 54679146

About 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide

7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide (PubChem CID 54679146) has the molecular formula C26H28FN5O5 and a molecular weight of 509.54 g/mol. Its IUPAC name is 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
• PubChem CID: 54679146
• Molecular Formula: C26H28FN5O5
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.21
• IUPAC Name: 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
• SMILES: COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3CCC(=O)N(C)CC#N)cc2n(C)c1=O
• InChI: InChI=1S/C26H28FN5O5/c1-31(10-8-28)21(33)7-5-18-14-19(27)6-4-17(18)12-16-13-20-23(30-15-16)24(34)22(26(36)32(20)2)25(35)29-9-11-37-3/h4,6,13-15,34H,5,7,9-12H2,1-3H3,(H,29,35)
• InChIKey: OLLUWHONQINXBD-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 137.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?

The IUPAC name of 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide (CID 54679146) is 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide.

What is the SMILES notation for 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?

The canonical SMILES for 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide is COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3CCC(=O)N(C)CC#N)cc2n(C)c1=O.

What is the InChIKey of 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?

The InChIKey is OLLUWHONQINXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O5/c1-31(10-8-28)21(33)7-5-18-14-19(27)6-4-17(18)12-16-13-20-23(30-15-16)24(34)22(26(36)32(20)2)25(35)29-9-11-37-3/h4,6,13-15,34H,5,7,9-12H2,1-3H3,(H,29,35).

What are the key properties of 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?

7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[3-[cyanomethyl(methyl)amino]-3-oxopropyl]-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 54679146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).