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

C36H38F9N5O8 — CID 159240874

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

2-amino-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid (PubChem CID 159240874) has the molecular formula C36H38F9N5O8 and a molecular weight of 839.71 g/mol. Its IUPAC name is 2-amino-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-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-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid
• PubChem CID: 159240874
• Molecular Formula: C36H38F9N5O8
• Molecular Weight: 839.71 g/mol
• Exact Mass: 839.26
• IUPAC Name: 2-amino-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid
• SMILES: CCC1(N)C(c2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2nc(C(F)(F)F)ccc2N1C(=O)O.O=C(O)CCOCCC(=O)O
• InChI: InChI=1S/C30H28F9N5O3.C6H10O5/c1-2-27(40)21(14-22-23(44(27)26(45)46)3-4-24(42-22)30(37,38)39)25-17(12-20(15-41-25)43-5-7-47-8-6-43)9-16-10-18(28(31,32)33)13-19(11-16)29(34,35)36;7-5(8)1-3-11-4-2-6(9)10/h3-4,10-13,15,21H,2,5-9,14,40H2,1H3,(H,45,46);1-4H2,(H,7,8)(H,9,10)
• InChIKey: KUBQHKCMZKHBBK-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 188.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.71
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-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-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid (CID 159240874) is 2-amino-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-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-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-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-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid is CCC1(N)C(c2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2nc(C(F)(F)F)ccc2N1C(=O)O.O=C(O)CCOCCC(=O)O.

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

The InChIKey is KUBQHKCMZKHBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F9N5O3.C6H10O5/c1-2-27(40)21(14-22-23(44(27)26(45)46)3-4-24(42-22)30(37,38)39)25-17(12-20(15-41-25)43-5-7-47-8-6-43)9-16-10-18(28(31,32)33)13-19(11-16)29(34,35)36;7-5(8)1-3-11-4-2-6(9)10/h3-4,10-13,15,21H,2,5-9,14,40H2,1H3,(H,45,46);1-4H2,(H,7,8)(H,9,10).

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

2-amino-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid has a molecular weight of 839.71 g/mol, XLogP of 6.80, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid is sourced from PubChem (CID 159240874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).