7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C25H24F2N4O5 — CID 159068803

About 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 159068803) has the molecular formula C25H24F2N4O5 and a molecular weight of 498.49 g/mol. Its IUPAC name is 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 159068803
• Molecular Formula: C25H24F2N4O5
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.17
• IUPAC Name: 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: COCCN1CN(Cc2cccnc2)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
• InChI: InChI=1S/C25H24F2N4O5/c1-36-10-9-29-15-30(13-16-3-2-8-28-12-16)31-14-19(23(33)24(34)22(31)25(29)35)21(32)7-5-17-4-6-18(26)11-20(17)27/h2-4,6,8,11-12,14,34H,5,7,9-10,13,15H2,1H3
• InChIKey: JZJQEGYWKGTVAP-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 159068803) is 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is COCCN1CN(Cc2cccnc2)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.

What is the InChIKey of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is JZJQEGYWKGTVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O5/c1-36-10-9-29-15-30(13-16-3-2-8-28-12-16)31-14-19(23(33)24(34)22(31)25(29)35)21(32)7-5-17-4-6-18(26)11-20(17)27/h2-4,6,8,11-12,14,34H,5,7,9-10,13,15H2,1H3.

What are the key properties of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 498.49 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 159068803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).