tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate

C26H33FN6O4S2 — CID 171734028

IUPACtert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate
SMILESCS(=O)c1nc(N2CC3(CCc4sc(NC(=O)OC(C)(C)C)c(C#N)c43)C2)c(F)c(N2CCC[C@](C)(O)C2)n1
InChIInChI=1S/C26H33FN6O4S2/c1-24(2,3)37-23(34)31-21-15(11-28)17-16(38-21)7-9-26(17)13-33(14-26)20-18(27)19(29-22(30-20)39(5)36)32-10-6-8-25(4,35)12-32/h35H,6-10,12-14H2,1-5H3,(H,31,34)/t25-,39?/m0/s1
InChIKeyLWXLALLRHRIPGZ-RICUCXMXSA-N
MW576.72 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate

tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate (PubChem CID 171734028) has the molecular formula C26H33FN6O4S2 and a molecular weight of 576.72 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate
PubChem CID171734028
Molecular FormulaC26H33FN6O4S2
Molecular Weight576.72 g/mol
Exact Mass576.20
IUPAC Nametert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate
SMILESCS(=O)c1nc(N2CC3(CCc4sc(NC(=O)OC(C)(C)C)c(C#N)c43)C2)c(F)c(N2CCC[C@](C)(O)C2)n1
InChIInChI=1S/C26H33FN6O4S2/c1-24(2,3)37-23(34)31-21-15(11-28)17-16(38-21)7-9-26(17)13-33(14-26)20-18(27)19(29-22(30-20)39(5)36)32-10-6-8-25(4,35)12-32/h35H,6-10,12-14H2,1-5H3,(H,31,34)/t25-,39?/m0/s1
InChIKeyLWXLALLRHRIPGZ-RICUCXMXSA-N
XLogP3.69
TPSA131.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate (CID 171734028) is tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate is CS(=O)c1nc(N2CC3(CCc4sc(NC(=O)OC(C)(C)C)c(C#N)c43)C2)c(F)c(N2CCC[C@](C)(O)C2)n1.
What is the InChIKey of tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate?
The InChIKey is LWXLALLRHRIPGZ-RICUCXMXSA-N. The full InChI is InChI=1S/C26H33FN6O4S2/c1-24(2,3)37-23(34)31-21-15(11-28)17-16(38-21)7-9-26(17)13-33(14-26)20-18(27)19(29-22(30-20)39(5)36)32-10-6-8-25(4,35)12-32/h35H,6-10,12-14H2,1-5H3,(H,31,34)/t25-,39?/m0/s1.
What are the key properties of tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate?
tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate has a molecular weight of 576.72 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-1'-[5-fluoro-6-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-2-methylsulfinylpyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate is sourced from PubChem (CID 171734028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).