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

C32H32F9N5O6S — CID 86610696

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

ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610696) has the molecular formula C32H32F9N5O6S and a molecular weight of 785.69 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 86610696
• Molecular Formula: C32H32F9N5O6S
• Molecular Weight: 785.69 g/mol
• Exact Mass: 785.19
• IUPAC Name: ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(OS(=O)(=O)C(F)(F)F)nc2[C@@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
• InChI: InChI=1S/C32H32F9N5O6S/c1-3-22-16-24(27-25(46(22)29(47)51-4-2)5-6-26(44-27)52-53(48,49)32(39,40)41)43-28-19(14-23(17-42-28)45-7-9-50-10-8-45)11-18-12-20(30(33,34)35)15-21(13-18)31(36,37)38/h5-6,12-15,17,22,24H,3-4,7-11,16H2,1-2H3,(H,42,43)/t22-,24+/m1/s1
• InChIKey: BGHRQBMMKZJPSH-VWNXMTODSA-N
• XLogP: 7.47
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.69
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610696) is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OS(=O)(=O)C(F)(F)F)nc2[C@@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.

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

The InChIKey is BGHRQBMMKZJPSH-VWNXMTODSA-N. The full InChI is InChI=1S/C32H32F9N5O6S/c1-3-22-16-24(27-25(46(22)29(47)51-4-2)5-6-26(44-27)52-53(48,49)32(39,40)41)43-28-19(14-23(17-42-28)45-7-9-50-10-8-45)11-18-12-20(30(33,34)35)15-21(13-18)31(36,37)38/h5-6,12-15,17,22,24H,3-4,7-11,16H2,1-2H3,(H,42,43)/t22-,24+/m1/s1.

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

ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 785.69 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).