[1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite

C27H31FIN5O2S2 — CID 139574081

IUPAC[1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NSc3cccc(N)n3)c(N3CC(SI)CC3(C)C)n2)c1
InChIInChI=1S/C27H31FIN5O2S2/c1-16(2)15-36-19-11-17(10-18(28)12-19)22-9-8-21(26(35)33-38-24-7-5-6-23(30)32-24)25(31-22)34-14-20(37-29)13-27(34,3)4/h5-12,16,20H,13-15H2,1-4H3,(H2,30,32)(H,33,35)
InChIKeyBTSNAEUDLXBGKM-UHFFFAOYSA-N
MW667.61 g/mol
LogP6.78
Rot. Bonds9

About [1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite

[1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite (PubChem CID 139574081) has the molecular formula C27H31FIN5O2S2 and a molecular weight of 667.61 g/mol. Its IUPAC name is [1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite.

Molecular Properties

Compound Name[1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite
PubChem CID139574081
Molecular FormulaC27H31FIN5O2S2
Molecular Weight667.61 g/mol
Exact Mass667.09
IUPAC Name[1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NSc3cccc(N)n3)c(N3CC(SI)CC3(C)C)n2)c1
InChIInChI=1S/C27H31FIN5O2S2/c1-16(2)15-36-19-11-17(10-18(28)12-19)22-9-8-21(26(35)33-38-24-7-5-6-23(30)32-24)25(31-22)34-14-20(37-29)13-27(34,3)4/h5-12,16,20H,13-15H2,1-4H3,(H2,30,32)(H,33,35)
InChIKeyBTSNAEUDLXBGKM-UHFFFAOYSA-N
XLogP6.78
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.61
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite?
The IUPAC name of [1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite (CID 139574081) is [1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite.
What is the SMILES notation for [1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite?
The canonical SMILES for [1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NSc3cccc(N)n3)c(N3CC(SI)CC3(C)C)n2)c1.
What is the InChIKey of [1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite?
The InChIKey is BTSNAEUDLXBGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FIN5O2S2/c1-16(2)15-36-19-11-17(10-18(28)12-19)22-9-8-21(26(35)33-38-24-7-5-6-23(30)32-24)25(31-22)34-14-20(37-29)13-27(34,3)4/h5-12,16,20H,13-15H2,1-4H3,(H2,30,32)(H,33,35).
What are the key properties of [1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite?
[1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite has a molecular weight of 667.61 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(6-amino-2-pyridinyl)sulfanylcarbamoyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl] thiohypoiodite is sourced from PubChem (CID 139574081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).