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

C27H24F2N4O4 — CID 122476592

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

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-6-methyl-3-pyridinyl]prop-2-enamide (PubChem CID 122476592) has the molecular formula C27H24F2N4O4 and a molecular weight of 506.51 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]-6-methyl-3-pyridinyl]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]-6-methyl-3-pyridinyl]prop-2-enamide
• PubChem CID: 122476592
• Molecular Formula: C27H24F2N4O4
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-6-methyl-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cnc(C)c(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)c1
• InChI: InChI=1S/C27H24F2N4O4/c1-5-22(34)32-16-8-17(14(2)30-12-16)19-9-18-15(11-31-19)13-33(26(35)27(18)6-7-27)25-23(28)20(36-3)10-21(37-4)24(25)29/h5,8-12H,1,6-7,13H2,2-4H3,(H,32,34)
• InChIKey: YBLZSQRPAYPTNQ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-6-methyl-3-pyridinyl]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]-6-methyl-3-pyridinyl]prop-2-enamide (CID 122476592) is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-6-methyl-3-pyridinyl]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]-6-methyl-3-pyridinyl]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]-6-methyl-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cnc(C)c(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)c1.

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]-6-methyl-3-pyridinyl]prop-2-enamide?

The InChIKey is YBLZSQRPAYPTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4/c1-5-22(34)32-16-8-17(14(2)30-12-16)19-9-18-15(11-31-19)13-33(26(35)27(18)6-7-27)25-23(28)20(36-3)10-21(37-4)24(25)29/h5,8-12H,1,6-7,13H2,2-4H3,(H,32,34).

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]-6-methyl-3-pyridinyl]prop-2-enamide?

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-6-methyl-3-pyridinyl]prop-2-enamide has a molecular weight of 506.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-6-methyl-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 122476592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).