2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane

C32H31F12N5O6 — CID 159745509

About 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane (PubChem CID 159745509) has the molecular formula C32H31F12N5O6 and a molecular weight of 809.60 g/mol. Its IUPAC name is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane.

Molecular Properties

• Compound Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane
• PubChem CID: 159745509
• Molecular Formula: C32H31F12N5O6
• Molecular Weight: 809.60 g/mol
• Exact Mass: 809.21
• IUPAC Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane
• SMILES: CCC1(N)C(c2ncc(CCC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)Cc2nc(OC)ccc2N1C(=O)O.FC(F)(F)COCC(F)(F)F
• InChI: InChI=1S/C28H27F6N5O5.C4H4F6O/c1-3-26(35)18(12-20-21(39(26)25(42)43)5-6-22(37-20)44-2)24-36-13-15(4-7-23(40)41)19(38-24)10-14-8-16(27(29,30)31)11-17(9-14)28(32,33)34;5-3(6,7)1-11-2-4(8,9)10/h5-6,8-9,11,13,18H,3-4,7,10,12,35H2,1-2H3,(H,40,41)(H,42,43);1-2H2
• InChIKey: NCZNIIBEAYJLLA-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 160.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.60
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane (CID 159745509) is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane.

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

The canonical SMILES for 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane is CCC1(N)C(c2ncc(CCC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)Cc2nc(OC)ccc2N1C(=O)O.FC(F)(F)COCC(F)(F)F.

What is the InChIKey of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane?

The InChIKey is NCZNIIBEAYJLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N5O5.C4H4F6O/c1-3-26(35)18(12-20-21(39(26)25(42)43)5-6-22(37-20)44-2)24-36-13-15(4-7-23(40)41)19(38-24)10-14-8-16(27(29,30)31)11-17(9-14)28(32,33)34;5-3(6,7)1-11-2-4(8,9)10/h5-6,8-9,11,13,18H,3-4,7,10,12,35H2,1-2H3,(H,40,41)(H,42,43);1-2H2.

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

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane has a molecular weight of 809.60 g/mol, XLogP of 7.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-carboxyethyl)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane is sourced from PubChem (CID 159745509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).