2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C28H26F2N6O4 — CID 122474050

About 2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 122474050) has the molecular formula C28H26F2N6O4 and a molecular weight of 548.55 g/mol. Its IUPAC name is 2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 122474050
• Molecular Formula: C28H26F2N6O4
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.20
• IUPAC Name: 2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(C5(CC#N)CN(C(C)=O)C5)c4)cc3C3(CC3)C2=O)c1F
• InChI: InChI=1S/C28H26F2N6O4/c1-16(37)34-14-27(15-34,6-7-31)36-13-18(11-33-36)20-8-19-17(10-32-20)12-35(26(38)28(19)4-5-28)25-23(29)21(39-2)9-22(40-3)24(25)30/h8-11,13H,4-6,12,14-15H2,1-3H3
• InChIKey: LRKVCZLAEJBOCR-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 113.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 122474050) is 2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(C5(CC#N)CN(C(C)=O)C5)c4)cc3C3(CC3)C2=O)c1F.

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

The InChIKey is LRKVCZLAEJBOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O4/c1-16(37)34-14-27(15-34,6-7-31)36-13-18(11-33-36)20-8-19-17(10-32-20)12-35(26(38)28(19)4-5-28)25-23(29)21(39-2)9-22(40-3)24(25)30/h8-11,13H,4-6,12,14-15H2,1-3H3.

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

2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 548.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-acetyl-3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 122474050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).