(R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C22H26FIN6O2S — CID 166885188

IUPAC(R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1nc3n[nH]c(I)c3c(=O)[nH]1)CC2
InChIInChI=1S/C22H26FIN6O2S/c1-21(2,3)33(32)29-16-14-10-13(23)5-4-12(14)11-22(16)6-8-30(9-7-22)20-25-18-15(19(31)26-20)17(24)27-28-18/h4-5,10,16,29H,6-9,11H2,1-3H3,(H2,25,26,27,28,31)/t16-,33-/m1/s1
InChIKeyWKXARBRTBLNTIU-RCUPCANXSA-N
MW584.46 g/mol
LogP3.33
Rot. Bonds3

About (R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 166885188) has the molecular formula C22H26FIN6O2S and a molecular weight of 584.46 g/mol. Its IUPAC name is (R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID166885188
Molecular FormulaC22H26FIN6O2S
Molecular Weight584.46 g/mol
Exact Mass584.09
IUPAC Name(R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1nc3n[nH]c(I)c3c(=O)[nH]1)CC2
InChIInChI=1S/C22H26FIN6O2S/c1-21(2,3)33(32)29-16-14-10-13(23)5-4-12(14)11-22(16)6-8-30(9-7-22)20-25-18-15(19(31)26-20)17(24)27-28-18/h4-5,10,16,29H,6-9,11H2,1-3H3,(H2,25,26,27,28,31)/t16-,33-/m1/s1
InChIKeyWKXARBRTBLNTIU-RCUPCANXSA-N
XLogP3.33
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.46
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 166885188) is (R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1nc3n[nH]c(I)c3c(=O)[nH]1)CC2.
What is the InChIKey of (R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is WKXARBRTBLNTIU-RCUPCANXSA-N. The full InChI is InChI=1S/C22H26FIN6O2S/c1-21(2,3)33(32)29-16-14-10-13(23)5-4-12(14)11-22(16)6-8-30(9-7-22)20-25-18-15(19(31)26-20)17(24)27-28-18/h4-5,10,16,29H,6-9,11H2,1-3H3,(H2,25,26,27,28,31)/t16-,33-/m1/s1.
What are the key properties of (R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 584.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166885188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).