4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

C31H26FN5O2 — CID 166682165

About 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 166682165) has the molecular formula C31H26FN5O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• PubChem CID: 166682165
• Molecular Formula: C31H26FN5O2
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.21
• IUPAC Name: 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• SMILES: Cc1cc2c(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)C(C)(C#N)COC6)cc4n3)ccc(F)c2n1C
• InChI: InChI=1S/C31H26FN5O2/c1-18-10-24-23(7-8-26(32)29(24)37(18)3)27-9-6-20-13-34-22(12-28(20)36-27)14-35-30(38)19-4-5-21-15-39-17-31(2,16-33)25(21)11-19/h4-13H,14-15,17H2,1-3H3,(H,35,38)
• InChIKey: TYYVSQBQUQEYCO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The IUPAC name of 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 166682165) is 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

What is the SMILES notation for 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The canonical SMILES for 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is Cc1cc2c(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)C(C)(C#N)COC6)cc4n3)ccc(F)c2n1C.

What is the InChIKey of 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The InChIKey is TYYVSQBQUQEYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O2/c1-18-10-24-23(7-8-26(32)29(24)37(18)3)27-9-6-20-13-34-22(12-28(20)36-27)14-35-30(38)19-4-5-21-15-39-17-31(2,16-33)25(21)11-19/h4-13H,14-15,17H2,1-3H3,(H,35,38).

What are the key properties of 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 166682165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).