2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

C25H25F2N5O5S — CID 122483389

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 122483389) has the molecular formula C25H25F2N5O5S and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

• Compound Name: 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
• PubChem CID: 122483389
• Molecular Formula: C25H25F2N5O5S
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.15
• IUPAC Name: 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(C5CN(S(C)(=O)=O)C5)c4)cc3C3(CC3)C2=O)c1F
• InChI: InChI=1S/C25H25F2N5O5S/c1-36-19-7-20(37-2)22(27)23(21(19)26)31-10-14-8-28-18(6-17(14)25(4-5-25)24(31)33)15-9-29-32(11-15)16-12-30(13-16)38(3,34)35/h6-9,11,16H,4-5,10,12-13H2,1-3H3
• InChIKey: KIEUWRPFOFBJEH-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 122483389) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(C5CN(S(C)(=O)=O)C5)c4)cc3C3(CC3)C2=O)c1F.

What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

The InChIKey is KIEUWRPFOFBJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O5S/c1-36-19-7-20(37-2)22(27)23(21(19)26)31-10-14-8-28-18(6-17(14)25(4-5-25)24(31)33)15-9-29-32(11-15)16-12-30(13-16)38(3,34)35/h6-9,11,16H,4-5,10,12-13H2,1-3H3.

What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 545.57 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 122483389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).