ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C27H26F6IN5O3 — CID 58808450

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 58808450) has the molecular formula C27H26F6IN5O3 and a molecular weight of 709.43 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 58808450
• Molecular Formula: C27H26F6IN5O3
• Molecular Weight: 709.43 g/mol
• Exact Mass: 709.10
• IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(I)cn2)C[C@H]1CC
• InChI: InChI=1S/C27H26F6IN5O3/c1-4-19-11-21(23-20(6-7-22(37-23)41-3)39(19)25(40)42-5-2)38(24-35-12-18(34)13-36-24)14-15-8-16(26(28,29)30)10-17(9-15)27(31,32)33/h6-10,12-13,19,21H,4-5,11,14H2,1-3H3/t19-,21+/m1/s1
• InChIKey: GLBOHOYDKIROOF-CTNGQTDRSA-N
• XLogP: 7.42
• TPSA: 80.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.43
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 58808450) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(I)cn2)C[C@H]1CC.

What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is GLBOHOYDKIROOF-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H26F6IN5O3/c1-4-19-11-21(23-20(6-7-22(37-23)41-3)39(19)25(40)42-5-2)38(24-35-12-18(34)13-36-24)14-15-8-16(26(28,29)30)10-17(9-15)27(31,32)33/h6-10,12-13,19,21H,4-5,11,14H2,1-3H3/t19-,21+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 709.43 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 58808450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).