3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile

C25H23F2N5O3 — CID 122474353

About 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile

3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile (PubChem CID 122474353) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile
• PubChem CID: 122474353
• Molecular Formula: C25H23F2N5O3
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.18
• IUPAC Name: 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(CCC#N)nc4C)cc3C3(CC3)C2=O)c1F
• InChI: InChI=1S/C25H23F2N5O3/c1-14-16(13-31(30-14)8-4-7-28)18-9-17-15(11-29-18)12-32(24(33)25(17)5-6-25)23-21(26)19(34-2)10-20(35-3)22(23)27/h9-11,13H,4-6,8,12H2,1-3H3
• InChIKey: OXVKMWBTKLBCDB-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 93.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile?

The IUPAC name of 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile (CID 122474353) is 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(CCC#N)nc4C)cc3C3(CC3)C2=O)c1F.

What is the InChIKey of 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile?

The InChIKey is OXVKMWBTKLBCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-14-16(13-31(30-14)8-4-7-28)18-9-17-15(11-29-18)12-32(24(33)25(17)5-6-25)23-21(26)19(34-2)10-20(35-3)22(23)27/h9-11,13H,4-6,8,12H2,1-3H3.

What are the key properties of 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile?

3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile has a molecular weight of 479.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 122474353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).