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

C27H29F2N3O5S — CID 160890738

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

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 160890738) has the molecular formula C27H29F2N3O5S and a molecular weight of 545.61 g/mol. Its IUPAC name is 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(3-propan-2-yloxypropyl)-1-(thiophen-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-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 160890738
• Molecular Formula: C27H29F2N3O5S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.18
• IUPAC Name: 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: CC(C)OCCCN1CN(Cc2ccsc2)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
• InChI: InChI=1S/C27H29F2N3O5S/c1-17(2)37-10-3-9-30-16-31(13-18-8-11-38-15-18)32-14-21(25(34)26(35)24(32)27(30)36)23(33)7-5-19-4-6-20(28)12-22(19)29/h4,6,8,11-12,14-15,17,35H,3,5,7,9-10,13,16H2,1-2H3
• InChIKey: WRQDQEBGPQAQGA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(3-propan-2-yloxypropyl)-1-(thiophen-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-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 160890738) is 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(3-propan-2-yloxypropyl)-1-(thiophen-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-(3-propan-2-yloxypropyl)-1-(thiophen-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-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(C)OCCCN1CN(Cc2ccsc2)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-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is WRQDQEBGPQAQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O5S/c1-17(2)37-10-3-9-30-16-31(13-18-8-11-38-15-18)32-14-21(25(34)26(35)24(32)27(30)36)23(33)7-5-19-4-6-20(28)12-22(19)29/h4,6,8,11-12,14-15,17,35H,3,5,7,9-10,13,16H2,1-2H3.

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

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 545.61 g/mol, XLogP of 4.08, 11 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-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 160890738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).