ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate

C32H37F4N5O6 — CID 70864532

About ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate (PubChem CID 70864532) has the molecular formula C32H37F4N5O6 and a molecular weight of 663.67 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate
• PubChem CID: 70864532
• Molecular Formula: C32H37F4N5O6
• Molecular Weight: 663.67 g/mol
• Exact Mass: 663.27
• IUPAC Name: ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)CCCOc1cnc(N(Cc2cc(CF)cc(C(F)(F)F)c2)[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(=O)[nH]c32)nc1
• InChI: InChI=1S/C32H37F4N5O6/c1-4-23-15-26(29-25(9-10-27(42)39-29)41(23)31(44)46-6-3)40(19-21-12-20(16-33)13-22(14-21)32(34,35)36)30-37-17-24(18-38-30)47-11-7-8-28(43)45-5-2/h9-10,12-14,17-18,23,26H,4-8,11,15-16,19H2,1-3H3,(H,39,42)/t23-,26+/m1/s1
• InChIKey: WRUJEMLVDARBRS-BVAGGSTKSA-N
• XLogP: 6.27
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.67
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate (CID 70864532) is ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate is CCOC(=O)CCCOc1cnc(N(Cc2cc(CF)cc(C(F)(F)F)c2)[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(=O)[nH]c32)nc1.

What is the InChIKey of ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?

The InChIKey is WRUJEMLVDARBRS-BVAGGSTKSA-N. The full InChI is InChI=1S/C32H37F4N5O6/c1-4-23-15-26(29-25(9-10-27(42)39-29)41(23)31(44)46-6-3)40(19-21-12-20(16-33)13-22(14-21)32(34,35)36)30-37-17-24(18-38-30)47-11-7-8-28(43)45-5-2/h9-10,12-14,17-18,23,26H,4-8,11,15-16,19H2,1-3H3,(H,39,42)/t23-,26+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?

ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate has a molecular weight of 663.67 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70864532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).