N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide

C28H26F2N8O4 — CID 122482540

About N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 122482540) has the molecular formula C28H26F2N8O4 and a molecular weight of 576.56 g/mol. Its IUPAC name is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide
• PubChem CID: 122482540
• Molecular Formula: C28H26F2N8O4
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.20
• IUPAC Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cnn(Cc2ncn(C)n2)c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1
• InChI: InChI=1S/C28H26F2N8O4/c1-5-22(39)34-18-11-33-38(13-21-32-14-36(2)35-21)25(18)17-8-16-15(10-31-17)12-37(27(40)28(16)6-7-28)26-23(29)19(41-3)9-20(42-4)24(26)30/h5,8-11,14H,1,6-7,12-13H2,2-4H3,(H,34,39)
• InChIKey: XEYSYZKCOZXRRT-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 129.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide (CID 122482540) is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cnn(Cc2ncn(C)n2)c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1.

What is the InChIKey of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide?

The InChIKey is XEYSYZKCOZXRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O4/c1-5-22(39)34-18-11-33-38(13-21-32-14-36(2)35-21)25(18)17-8-16-15(10-31-17)12-37(27(40)28(16)6-7-28)26-23(29)19(41-3)9-20(42-4)24(26)30/h5,8-11,14H,1,6-7,12-13H2,2-4H3,(H,34,39).

What are the key properties of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide?

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 576.56 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 122482540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).