3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid

C30H32F6N6O5 — CID 11549248

About 3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid

3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid (PubChem CID 11549248) has the molecular formula C30H32F6N6O5 and a molecular weight of 670.61 g/mol. Its IUPAC name is 3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
• PubChem CID: 11549248
• Molecular Formula: C30H32F6N6O5
• Molecular Weight: 670.61 g/mol
• Exact Mass: 670.23
• IUPAC Name: 3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
• SMILES: CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)C)cn2)c2nc(OC)ccc2N1C(=O)OCCC(=O)O
• InChI: InChI=1S/C30H32F6N6O5/c1-5-20-13-23(26-22(6-7-24(39-26)46-4)42(20)28(45)47-9-8-25(43)44)41(27-37-14-21(15-38-27)40(2)3)16-17-10-18(29(31,32)33)12-19(11-17)30(34,35)36/h6-7,10-12,14-15,20,23H,5,8-9,13,16H2,1-4H3,(H,43,44)/t20-,23?/m1/s1
• InChIKey: YYSNXQNREVFJFW-PPUHSXQSSA-N
• XLogP: 6.33
• TPSA: 121.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid (CID 11549248) is 3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid.

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

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

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

The InChIKey is YYSNXQNREVFJFW-PPUHSXQSSA-N. The full InChI is InChI=1S/C30H32F6N6O5/c1-5-20-13-23(26-22(6-7-24(39-26)46-4)42(20)28(45)47-9-8-25(43)44)41(27-37-14-21(15-38-27)40(2)3)16-17-10-18(29(31,32)33)12-19(11-17)30(34,35)36/h6-7,10-12,14-15,20,23H,5,8-9,13,16H2,1-4H3,(H,43,44)/t20-,23?/m1/s1.

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

3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid has a molecular weight of 670.61 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid is sourced from PubChem (CID 11549248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).