ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C27H26BrF3N6O3 — CID 68718040

About ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 68718040) has the molecular formula C27H26BrF3N6O3 and a molecular weight of 619.44 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 68718040
• Molecular Formula: C27H26BrF3N6O3
• Molecular Weight: 619.44 g/mol
• Exact Mass: 618.12
• IUPAC Name: ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C#N)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@H]1CC
• InChI: InChI=1S/C27H26BrF3N6O3/c1-4-19-11-20(24-21(6-7-22(36-24)39-3)37(19)26(38)40-5-2)35-23(25-33-13-18(28)14-34-25)16-8-15(12-32)9-17(10-16)27(29,30)31/h6-10,13-14,19-20,23,35H,4-5,11H2,1-3H3/t19-,20+,23?/m1/s1
• InChIKey: LHGZNTXFUVWQRQ-ZCQKWSGTSA-N
• XLogP: 6.10
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.44
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 68718040) is ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C#N)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@H]1CC.

What is the InChIKey of ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is LHGZNTXFUVWQRQ-ZCQKWSGTSA-N. The full InChI is InChI=1S/C27H26BrF3N6O3/c1-4-19-11-20(24-21(6-7-22(36-24)39-3)37(19)26(38)40-5-2)35-23(25-33-13-18(28)14-34-25)16-8-15(12-32)9-17(10-16)27(29,30)31/h6-10,13-14,19-20,23,35H,4-5,11H2,1-3H3/t19-,20+,23?/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 619.44 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 68718040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).