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

C39H43F9N6O8 — CID 162169785

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

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;5-(4-carboxybutoxy)pentanoic acid (PubChem CID 162169785) has the molecular formula C39H43F9N6O8 and a molecular weight of 894.79 g/mol. Its IUPAC name is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;5-(4-carboxybutoxy)pentanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;5-(4-carboxybutoxy)pentanoic acid
• PubChem CID: 162169785
• Molecular Formula: C39H43F9N6O8
• Molecular Weight: 894.79 g/mol
• Exact Mass: 894.30
• IUPAC Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;5-(4-carboxybutoxy)pentanoic acid
• SMILES: CCC1(N)C(c2ncc(OCCCC#N)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)Cc2nc(C(F)(F)F)ccc2N1C(=O)O.O=C(O)CCCCOCCCCC(=O)O
• InChI: InChI=1S/C29H25F9N6O3.C10H18O5/c1-2-26(40)18(13-19-21(44(26)25(45)46)5-6-23(42-19)29(36,37)38)24-41-14-22(47-8-4-3-7-39)20(43-24)11-15-9-16(27(30,31)32)12-17(10-15)28(33,34)35;11-9(12)5-1-3-7-15-8-4-2-6-10(13)14/h5-6,9-10,12,14,18H,2-4,8,11,13,40H2,1H3,(H,45,46);1-8H2,(H,11,12)(H,13,14)
• InChIKey: ZNQBKQORGNEVFV-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 222.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.79
LogP ≤ 5	8.60
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-(3-cyanopropoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;5-(4-carboxybutoxy)pentanoic acid?

The IUPAC name of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;5-(4-carboxybutoxy)pentanoic acid (CID 162169785) is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;5-(4-carboxybutoxy)pentanoic acid.

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

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

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

The InChIKey is ZNQBKQORGNEVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F9N6O3.C10H18O5/c1-2-26(40)18(13-19-21(44(26)25(45)46)5-6-23(42-19)29(36,37)38)24-41-14-22(47-8-4-3-7-39)20(43-24)11-15-9-16(27(30,31)32)12-17(10-15)28(33,34)35;11-9(12)5-1-3-7-15-8-4-2-6-10(13)14/h5-6,9-10,12,14,18H,2-4,8,11,13,40H2,1H3,(H,45,46);1-8H2,(H,11,12)(H,13,14).

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

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;5-(4-carboxybutoxy)pentanoic acid has a molecular weight of 894.79 g/mol, XLogP of 8.60, 18 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-(3-cyanopropoxy)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;5-(4-carboxybutoxy)pentanoic acid is sourced from PubChem (CID 162169785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).