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

C27H26F3IN6O3 — CID 68715303

About ethyl (2R,4S)-4-[[4-[[3-cyano-5-(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-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-iodopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 68715303) has the molecular formula C27H26F3IN6O3 and a molecular weight of 666.44 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3-cyano-5-(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-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-iodopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 68715303
• Molecular Formula: C27H26F3IN6O3
• Molecular Weight: 666.44 g/mol
• Exact Mass: 666.11
• IUPAC Name: ethyl (2R,4S)-4-[[4-[[3-cyano-5-(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](Nc2ncc(I)c(Cc3cc(C#N)cc(C(F)(F)F)c3)n2)C[C@H]1CC
• InChI: InChI=1S/C27H26F3IN6O3/c1-4-18-12-21(24-22(6-7-23(36-24)39-3)37(18)26(38)40-5-2)35-25-33-14-19(31)20(34-25)11-15-8-16(13-32)10-17(9-15)27(28,29)30/h6-10,14,18,21H,4-5,11-12H2,1-3H3,(H,33,34,35)/t18-,21+/m1/s1
• InChIKey: ITURBBZFHYNBPK-NQIIRXRSSA-N
• XLogP: 6.26
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.44
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[[3-cyano-5-(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-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-iodopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 68715303) is ethyl (2R,4S)-4-[[4-[[3-cyano-5-(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-[[4-[[3-cyano-5-(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-[[4-[[3-cyano-5-(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](Nc2ncc(I)c(Cc3cc(C#N)cc(C(F)(F)F)c3)n2)C[C@H]1CC.

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

The InChIKey is ITURBBZFHYNBPK-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H26F3IN6O3/c1-4-18-12-21(24-22(6-7-23(36-24)39-3)37(18)26(38)40-5-2)35-25-33-14-19(31)20(34-25)11-15-8-16(13-32)10-17(9-15)27(28,29)30/h6-10,14,18,21H,4-5,11-12H2,1-3H3,(H,33,34,35)/t18-,21+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[[4-[[3-cyano-5-(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-[[4-[[3-cyano-5-(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 666.44 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[4-[[3-cyano-5-(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 68715303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).