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

C30H28F9N5O5 — CID 11714603

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

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid (PubChem CID 11714603) has the molecular formula C30H28F9N5O5 and a molecular weight of 709.57 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid
• PubChem CID: 11714603
• Molecular Formula: C30H28F9N5O5
• Molecular Weight: 709.57 g/mol
• Exact Mass: 709.19
• IUPAC Name: 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid
• SMILES: CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCC(=O)O)cn2)c2nc(OC)ccc2N1C(=O)OCC(F)(F)F
• InChI: InChI=1S/C30H28F9N5O5/c1-3-20-11-22(25-21(5-6-23(42-25)48-2)44(20)27(47)49-15-28(31,32)33)43(26-40-12-16(13-41-26)4-7-24(45)46)14-17-8-18(29(34,35)36)10-19(9-17)30(37,38)39/h5-6,8-10,12-13,20,22H,3-4,7,11,14-15H2,1-2H3,(H,45,46)/t20-,22?/m1/s1
• InChIKey: NJOQAEUMGADLLO-PSDZMVHGSA-N
• XLogP: 7.37
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.57
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid (CID 11714603) is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCC(=O)O)cn2)c2nc(OC)ccc2N1C(=O)OCC(F)(F)F.

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

The InChIKey is NJOQAEUMGADLLO-PSDZMVHGSA-N. The full InChI is InChI=1S/C30H28F9N5O5/c1-3-20-11-22(25-21(5-6-23(42-25)48-2)44(20)27(47)49-15-28(31,32)33)43(26-40-12-16(13-41-26)4-7-24(45)46)14-17-8-18(29(34,35)36)10-19(9-17)30(37,38)39/h5-6,8-10,12-13,20,22H,3-4,7,11,14-15H2,1-2H3,(H,45,46)/t20-,22?/m1/s1.

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

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid has a molecular weight of 709.57 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 11714603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).