[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite

C28H31F3N4O3S3 — CID 87909139

About [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite

[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite (PubChem CID 87909139) has the molecular formula C28H31F3N4O3S3 and a molecular weight of 624.78 g/mol. Its IUPAC name is [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite.

Molecular Properties

• Compound Name: [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite
• PubChem CID: 87909139
• Molecular Formula: C28H31F3N4O3S3
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.15
• IUPAC Name: [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite
• SMILES: Cc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(SF)(SF)SF)cc3)cc12
• InChI: InChI=1S/C28H31F3N4O3S3/c1-19-16-26(35-14-10-21(11-15-35)34-12-2-3-13-34)33-25-9-4-20(17-24(19)25)32-27(36)18-37-22-5-7-23(8-6-22)38-28(39-29,40-30)41-31/h4-9,16-17,21H,2-3,10-15,18H2,1H3,(H,32,36)
• InChIKey: RLSWIYJBSIKANT-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite?

The IUPAC name of [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite (CID 87909139) is [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite.

What is the SMILES notation for [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite?

The canonical SMILES for [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite is Cc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(SF)(SF)SF)cc3)cc12.

What is the InChIKey of [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite?

The InChIKey is RLSWIYJBSIKANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3S3/c1-19-16-26(35-14-10-21(11-15-35)34-12-2-3-13-34)33-25-9-4-20(17-24(19)25)32-27(36)18-37-22-5-7-23(8-6-22)38-28(39-29,40-30)41-31/h4-9,16-17,21H,2-3,10-15,18H2,1H3,(H,32,36).

What are the key properties of [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite?

[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite has a molecular weight of 624.78 g/mol, XLogP of 7.47, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite is sourced from PubChem (CID 87909139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).