tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C37H32F2N6O4 — CID 89434328

About tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 89434328) has the molecular formula C37H32F2N6O4 and a molecular weight of 662.70 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 89434328
• Molecular Formula: C37H32F2N6O4
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.25
• IUPAC Name: tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1cc2ccnc(Nc3ccc(Oc4ccnc(C#N)c4C4=CCN(C(=O)OC(C)(C)C)CC4)c(F)c3)c2c(=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C37H32F2N6O4/c1-22-19-24-11-15-42-34(33(24)35(46)45(22)27-8-5-25(38)6-9-27)43-26-7-10-30(28(39)20-26)48-31-12-16-41-29(21-40)32(31)23-13-17-44(18-14-23)36(47)49-37(2,3)4/h5-13,15-16,19-20H,14,17-18H2,1-4H3,(H,42,43)
• InChIKey: XLHYAVIWNYWRKM-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 122.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.70
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 89434328) is tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc2ccnc(Nc3ccc(Oc4ccnc(C#N)c4C4=CCN(C(=O)OC(C)(C)C)CC4)c(F)c3)c2c(=O)n1-c1ccc(F)cc1.

What is the InChIKey of tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is XLHYAVIWNYWRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N6O4/c1-22-19-24-11-15-42-34(33(24)35(46)45(22)27-8-5-25(38)6-9-27)43-26-7-10-30(28(39)20-26)48-31-12-16-41-29(21-40)32(31)23-13-17-44(18-14-23)36(47)49-37(2,3)4/h5-13,15-16,19-20H,14,17-18H2,1-4H3,(H,42,43).

What are the key properties of tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 662.70 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 89434328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).