N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide

C25H23Cl2N5O4 — CID 135180233

About N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide

N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 135180233) has the molecular formula C25H23Cl2N5O4 and a molecular weight of 528.40 g/mol. Its IUPAC name is N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide
• PubChem CID: 135180233
• Molecular Formula: C25H23Cl2N5O4
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.11
• IUPAC Name: N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cnn(CCOC)c1-c1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C25H23Cl2N5O4/c1-5-21(33)31-18-13-30-32(6-7-34-2)25(18)17-9-15-11-28-16(8-14(15)12-29-17)22-23(26)19(35-3)10-20(36-4)24(22)27/h5,8-13H,1,6-7H2,2-4H3,(H,31,33)
• InChIKey: DHYVEZOZYOZZDT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide (CID 135180233) is N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cnn(CCOC)c1-c1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?

The InChIKey is DHYVEZOZYOZZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O4/c1-5-21(33)31-18-13-30-32(6-7-34-2)25(18)17-9-15-11-28-16(8-14(15)12-29-17)22-23(26)19(35-3)10-20(36-4)24(22)27/h5,8-13H,1,6-7H2,2-4H3,(H,31,33).

What are the key properties of N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?

N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 528.40 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 135180233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).