3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

C35H39F3N6O6 — CID 68715507

About 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 68715507) has the molecular formula C35H39F3N6O6 and a molecular weight of 696.73 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
• PubChem CID: 68715507
• Molecular Formula: C35H39F3N6O6
• Molecular Weight: 696.73 g/mol
• Exact Mass: 696.29
• IUPAC Name: 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
• SMILES: CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C#N)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O
• InChI: InChI=1S/C35H39F3N6O6/c1-5-25-17-27(30-28(6-7-29(42-30)48-4)44(25)33(47)50-20-34(2,3)32(45)46)41-31-23(16-26(19-40-31)43-8-10-49-11-9-43)13-21-12-22(18-39)15-24(14-21)35(36,37)38/h6-7,12,14-16,19,25,27H,5,8-11,13,17,20H2,1-4H3,(H,40,41)(H,45,46)/t25-,27+/m1/s1
• InChIKey: PDVLCCGXTRPUQK-VPUSJEBWSA-N
• XLogP: 6.19
• TPSA: 150.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.73
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 68715507) is 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C#N)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O.

What is the InChIKey of 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?

The InChIKey is PDVLCCGXTRPUQK-VPUSJEBWSA-N. The full InChI is InChI=1S/C35H39F3N6O6/c1-5-25-17-27(30-28(6-7-29(42-30)48-4)44(25)33(47)50-20-34(2,3)32(45)46)41-31-23(16-26(19-40-31)43-8-10-49-11-9-43)13-21-12-22(18-39)15-24(14-21)35(36,37)38/h6-7,12,14-16,19,25,27H,5,8-11,13,17,20H2,1-4H3,(H,40,41)(H,45,46)/t25-,27+/m1/s1.

What are the key properties of 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?

3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 696.73 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S)-4-[[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 68715507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).