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

C40H51F6N5O10 — CID 162060922

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

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic acid (PubChem CID 162060922) has the molecular formula C40H51F6N5O10 and a molecular weight of 875.86 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-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic acid
• PubChem CID: 162060922
• Molecular Formula: C40H51F6N5O10
• Molecular Weight: 875.86 g/mol
• Exact Mass: 875.35
• IUPAC Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic acid
• SMILES: CCC1(N)C(c2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)Cc2nc(OC)ccc2N1C(=O)O.O=C(O)CCCCCOCCCCCC(=O)O
• InChI: InChI=1S/C28H29F6N5O5.C12H22O5/c1-4-26(35)18(13-19-21(39(26)25(40)41)5-6-23(37-19)43-3)24-36-14-22(44-8-7-42-2)20(38-24)11-15-9-16(27(29,30)31)12-17(10-15)28(32,33)34;13-11(14)7-3-1-5-9-17-10-6-2-4-8-12(15)16/h5-6,9-10,12,14,18H,4,7-8,11,13,35H2,1-3H3,(H,40,41);1-10H2,(H,13,14)(H,15,16)
• InChIKey: YZVGEYGPOCAMQQ-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 216.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.86
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic acid?

The IUPAC name of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic acid (CID 162060922) is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic 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-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic acid?

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

The InChIKey is YZVGEYGPOCAMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N5O5.C12H22O5/c1-4-26(35)18(13-19-21(39(26)25(40)41)5-6-23(37-19)43-3)24-36-14-22(44-8-7-42-2)20(38-24)11-15-9-16(27(29,30)31)12-17(10-15)28(32,33)34;13-11(14)7-3-1-5-9-17-10-6-2-4-8-12(15)16/h5-6,9-10,12,14,18H,4,7-8,11,13,35H2,1-3H3,(H,40,41);1-10H2,(H,13,14)(H,15,16).

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-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic acid?

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic acid has a molecular weight of 875.86 g/mol, XLogP of 7.72, 21 rotatable bonds, 4 hydrogen bond donors, and 11 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-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;6-(5-carboxypentoxy)hexanoic acid is sourced from PubChem (CID 162060922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).