2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid

C34H36F9N5O9 — CID 160833290

About 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid (PubChem CID 160833290) has the molecular formula C34H36F9N5O9 and a molecular weight of 829.67 g/mol. Its IUPAC name is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid
• PubChem CID: 160833290
• Molecular Formula: C34H36F9N5O9
• Molecular Weight: 829.67 g/mol
• Exact Mass: 829.24
• IUPAC Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid
• SMILES: CCC1(N)C(c2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)Cc2nc(C(F)(F)F)ccc2N1C(=O)O.O=C(O)CCOCCC(=O)O
• InChI: InChI=1S/C28H26F9N5O4.C6H10O5/c1-3-25(38)17(12-18-20(42(25)24(43)44)4-5-22(40-18)28(35,36)37)23-39-13-21(46-7-6-45-2)19(41-23)10-14-8-15(26(29,30)31)11-16(9-14)27(32,33)34;7-5(8)1-3-11-4-2-6(9)10/h4-5,8-9,11,13,17H,3,6-7,10,12,38H2,1-2H3,(H,43,44);1-4H2,(H,7,8)(H,9,10)
• InChIKey: SHBWDWZZQHDNHC-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 207.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.67
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid?

The IUPAC name of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid (CID 160833290) is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid?

The canonical SMILES for 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid is CCC1(N)C(c2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)Cc2nc(C(F)(F)F)ccc2N1C(=O)O.O=C(O)CCOCCC(=O)O.

What is the InChIKey of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid?

The InChIKey is SHBWDWZZQHDNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F9N5O4.C6H10O5/c1-3-25(38)17(12-18-20(42(25)24(43)44)4-5-22(40-18)28(35,36)37)23-39-13-21(46-7-6-45-2)19(41-23)10-14-8-15(26(29,30)31)11-16(9-14)27(32,33)34;7-5(8)1-3-11-4-2-6(9)10/h4-5,8-9,11,13,17H,3,6-7,10,12,38H2,1-2H3,(H,43,44);1-4H2,(H,7,8)(H,9,10).

What are the key properties of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid?

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid has a molecular weight of 829.67 g/mol, XLogP of 6.39, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid is sourced from PubChem (CID 160833290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).