3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid

C31H36F6N6O5 — CID 87545944

About 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid

3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid (PubChem CID 87545944) has the molecular formula C31H36F6N6O5 and a molecular weight of 686.65 g/mol. Its IUPAC name is 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid
• PubChem CID: 87545944
• Molecular Formula: C31H36F6N6O5
• Molecular Weight: 686.65 g/mol
• Exact Mass: 686.27
• IUPAC Name: 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid
• SMILES: CCOC(=O)N1c2ccc(OC)nc2[C@@H](NC2=NC(N)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(CCC(=O)O)=C2C)C[C@H]1CC
• InChI: InChI=1S/C31H36F6N6O5/c1-5-20-14-21(26-23(7-9-24(40-26)47-4)43(20)29(46)48-6-2)39-27-16(3)22(8-10-25(44)45)42(28(38)41-27)15-17-11-18(30(32,33)34)13-19(12-17)31(35,36)37/h7,9,11-13,20-21,28H,5-6,8,10,14-15,38H2,1-4H3,(H,39,41)(H,44,45)/t20-,21+,28?/m1/s1
• InChIKey: YWYQWWXIUFIJSX-HLZACMRGSA-N
• XLogP: 6.20
• TPSA: 142.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid?

The IUPAC name of 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid (CID 87545944) is 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid.

What is the SMILES notation for 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid?

The canonical SMILES for 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid is CCOC(=O)N1c2ccc(OC)nc2[C@@H](NC2=NC(N)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(CCC(=O)O)=C2C)C[C@H]1CC.

What is the InChIKey of 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid?

The InChIKey is YWYQWWXIUFIJSX-HLZACMRGSA-N. The full InChI is InChI=1S/C31H36F6N6O5/c1-5-20-14-21(26-23(7-9-24(40-26)47-4)43(20)29(46)48-6-2)39-27-16(3)22(8-10-25(44)45)42(28(38)41-27)15-17-11-18(30(32,33)34)13-19(12-17)31(35,36)37/h7,9,11-13,20-21,28H,5-6,8,10,14-15,38H2,1-4H3,(H,39,41)(H,44,45)/t20-,21+,28?/m1/s1.

What are the key properties of 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid?

3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid has a molecular weight of 686.65 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 87545944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).