(2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid

C35H40F3N7O9 — CID 158080537

About (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid

(2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid (PubChem CID 158080537) has the molecular formula C35H40F3N7O9 and a molecular weight of 759.74 g/mol. Its IUPAC name is (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid.

Molecular Properties

• Compound Name: (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid
• PubChem CID: 158080537
• Molecular Formula: C35H40F3N7O9
• Molecular Weight: 759.74 g/mol
• Exact Mass: 759.28
• IUPAC Name: (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid
• SMILES: CC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)c(Cc3cc(C#N)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O.O=C(O)CCOCCC(=O)O
• InChI: InChI=1S/C29H30F3N7O4.C6H10O5/c1-3-28(34)14-20(25-22(39(28)27(40)41)4-5-24(37-25)42-2)26-35-16-23(38-6-8-43-9-7-38)21(36-26)13-17-10-18(15-33)12-19(11-17)29(30,31)32;7-5(8)1-3-11-4-2-6(9)10/h4-5,10-12,16,20H,3,6-9,13-14,34H2,1-2H3,(H,40,41);1-4H2,(H,7,8)(H,9,10)/t20-,28+;/m0./s1
• InChIKey: FMXALOZOOYGFNX-OBXZOGSWSA-N
• XLogP: 4.24
• TPSA: 234.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid?

The IUPAC name of (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid (CID 158080537) is (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid.

What is the SMILES notation for (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid?

The canonical SMILES for (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid is CC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)c(Cc3cc(C#N)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O.O=C(O)CCOCCC(=O)O.

What is the InChIKey of (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid?

The InChIKey is FMXALOZOOYGFNX-OBXZOGSWSA-N. The full InChI is InChI=1S/C29H30F3N7O4.C6H10O5/c1-3-28(34)14-20(25-22(39(28)27(40)41)4-5-24(37-25)42-2)26-35-16-23(38-6-8-43-9-7-38)21(36-26)13-17-10-18(15-33)12-19(11-17)29(30,31)32;7-5(8)1-3-11-4-2-6(9)10/h4-5,10-12,16,20H,3,6-9,13-14,34H2,1-2H3,(H,40,41);1-4H2,(H,7,8)(H,9,10)/t20-,28+;/m0./s1.

What are the key properties of (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid?

(2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid has a molecular weight of 759.74 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid is sourced from PubChem (CID 158080537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).