[2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium

C24H29F2N6O3S+ — CID 144863925

About [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium

[2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium (PubChem CID 144863925) has the molecular formula C24H29F2N6O3S+ and a molecular weight of 519.60 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium.

Molecular Properties

• Compound Name: [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium
• PubChem CID: 144863925
• Molecular Formula: C24H29F2N6O3S+
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.20
• IUPAC Name: [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium
• SMILES: [H]/N=C(\SC(=[NH2+])Cc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(CCC)C1(CCNCC1)N2C
• InChI: InChI=1S/C24H28F2N6O3S/c1-3-10-31-23(35)19-21(34)20(33)16(13-32(19)30(2)24(31)6-8-29-9-7-24)22(28)36-18(27)11-14-4-5-15(25)12-17(14)26/h4-5,12-13,27-29,34H,3,6-11H2,1-2H3/p+1/b27-18?,28-22-
• InChIKey: VLEREQGJWHWCMC-TWTQMYCXSA-O
• XLogP: 0.80
• TPSA: 127.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium?

The IUPAC name of [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium (CID 144863925) is [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium.

What is the SMILES notation for [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium?

The canonical SMILES for [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium is [H]/N=C(\SC(=[NH2+])Cc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(CCC)C1(CCNCC1)N2C.

What is the InChIKey of [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium?

The InChIKey is VLEREQGJWHWCMC-TWTQMYCXSA-O. The full InChI is InChI=1S/C24H28F2N6O3S/c1-3-10-31-23(35)19-21(34)20(33)16(13-32(19)30(2)24(31)6-8-29-9-7-24)22(28)36-18(27)11-14-4-5-15(25)12-17(14)26/h4-5,12-13,27-29,34H,3,6-11H2,1-2H3/p+1/b27-18?,28-22-.

What are the key properties of [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium?

[2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium has a molecular weight of 519.60 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium is sourced from PubChem (CID 144863925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).