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

C27H25F2N5O3 — CID 122474310

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

1-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 122474310) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
• PubChem CID: 122474310
• Molecular Formula: C27H25F2N5O3
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.19
• IUPAC Name: 1-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(C5(C#N)CCC5)c4C)cc3C3(CC3)C2=O)c1F
• InChI: InChI=1S/C27H25F2N5O3/c1-15-17(12-32-34(15)26(14-30)5-4-6-26)19-9-18-16(11-31-19)13-33(25(35)27(18)7-8-27)24-22(28)20(36-2)10-21(37-3)23(24)29/h9-12H,4-8,13H2,1-3H3
• InChIKey: ZRFWWXSKFVHGCO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 93.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (CID 122474310) is 1-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.

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

The canonical SMILES for 1-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(C5(C#N)CCC5)c4C)cc3C3(CC3)C2=O)c1F.

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

The InChIKey is ZRFWWXSKFVHGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-15-17(12-32-34(15)26(14-30)5-4-6-26)19-9-18-16(11-31-19)13-33(25(35)27(18)7-8-27)24-22(28)20(36-2)10-21(37-3)23(24)29/h9-12H,4-8,13H2,1-3H3.

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

1-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 505.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 122474310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).