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

C35H39F9N6O7 — CID 161437638

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

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;4-(3-carboxypropoxy)butanoic acid (PubChem CID 161437638) has the molecular formula C35H39F9N6O7 and a molecular weight of 826.71 g/mol. Its IUPAC name is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;4-(3-carboxypropoxy)butanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;4-(3-carboxypropoxy)butanoic acid
• PubChem CID: 161437638
• Molecular Formula: C35H39F9N6O7
• Molecular Weight: 826.71 g/mol
• Exact Mass: 826.27
• IUPAC Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;4-(3-carboxypropoxy)butanoic acid
• SMILES: CCC1(N)C(c2ncc(N(C)C)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)Cc2nc(C(F)(F)F)ccc2N1C(=O)O.O=C(O)CCCOCCCC(=O)O
• InChI: InChI=1S/C27H25F9N6O2.C8H14O5/c1-4-24(37)16(11-18-19(42(24)23(43)44)5-6-21(39-18)27(34,35)36)22-38-12-20(41(2)3)17(40-22)9-13-7-14(25(28,29)30)10-15(8-13)26(31,32)33;9-7(10)3-1-5-13-6-2-4-8(11)12/h5-8,10,12,16H,4,9,11,37H2,1-3H3,(H,43,44);1-6H2,(H,9,10)(H,11,12)
• InChIKey: VYVZJLFEBMOLKT-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 192.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.71
LogP ≤ 5	7.21
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-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;4-(3-carboxypropoxy)butanoic acid?

The IUPAC name of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;4-(3-carboxypropoxy)butanoic acid (CID 161437638) is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;4-(3-carboxypropoxy)butanoic acid.

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

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

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

The InChIKey is VYVZJLFEBMOLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F9N6O2.C8H14O5/c1-4-24(37)16(11-18-19(42(24)23(43)44)5-6-21(39-18)27(34,35)36)22-38-12-20(41(2)3)17(40-22)9-13-7-14(25(28,29)30)10-15(8-13)26(31,32)33;9-7(10)3-1-5-13-6-2-4-8(11)12/h5-8,10,12,16H,4,9,11,37H2,1-3H3,(H,43,44);1-6H2,(H,9,10)(H,11,12).

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

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;4-(3-carboxypropoxy)butanoic acid has a molecular weight of 826.71 g/mol, XLogP of 7.21, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;4-(3-carboxypropoxy)butanoic acid is sourced from PubChem (CID 161437638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).