N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide

C27H26F2N4O4 — CID 121293455

About N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide

N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 121293455) has the molecular formula C27H26F2N4O4 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 121293455
• Molecular Formula: C27H26F2N4O4
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C2(C)C
• InChI: InChI=1S/C27H26F2N4O4/c1-6-22(34)32-18-10-8-7-9-17(18)31-21-11-16-15(13-30-21)14-33(26(35)27(16,2)3)25-23(28)19(36-4)12-20(37-5)24(25)29/h6-13H,1,14H2,2-5H3,(H,30,31)(H,32,34)
• InChIKey: VNYKITDALTWWDF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (CID 121293455) is N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C2(C)C.

What is the InChIKey of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?

The InChIKey is VNYKITDALTWWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4/c1-6-22(34)32-18-10-8-7-9-17(18)31-21-11-16-15(13-30-21)14-33(26(35)27(16,2)3)25-23(28)19(36-4)12-20(37-5)24(25)29/h6-13H,1,14H2,2-5H3,(H,30,31)(H,32,34).

What are the key properties of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?

N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 508.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121293455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).