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

C28H28F2N6O3 — CID 122474055

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

2-[3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]acetonitrile (PubChem CID 122474055) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-[3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]acetonitrile
• PubChem CID: 122474055
• Molecular Formula: C28H28F2N6O3
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-[3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]acetonitrile
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C5CCN(CC#N)C5)nc4C)cc3C3(CC3)C2=O)c1F
• InChI: InChI=1S/C28H28F2N6O3/c1-16-19(15-36(33-16)18-4-8-34(14-18)9-7-31)21-10-20-17(12-32-21)13-35(27(37)28(20)5-6-28)26-24(29)22(38-2)11-23(39-3)25(26)30/h10-12,15,18H,4-6,8-9,13-14H2,1-3H3
• InChIKey: LHXHOAYXHBJZAD-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 96.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]acetonitrile (CID 122474055) is 2-[3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]acetonitrile is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C5CCN(CC#N)C5)nc4C)cc3C3(CC3)C2=O)c1F.

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

The InChIKey is LHXHOAYXHBJZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-16-19(15-36(33-16)18-4-8-34(14-18)9-7-31)21-10-20-17(12-32-21)13-35(27(37)28(20)5-6-28)26-24(29)22(38-2)11-23(39-3)25(26)30/h10-12,15,18H,4-6,8-9,13-14H2,1-3H3.

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

2-[3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]acetonitrile has a molecular weight of 534.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 122474055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).