(4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C28H36FN9O4S — CID 176714515

IUPAC(4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC(Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)nc(N2CCOC[C@](C)(O)C2)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C28H36FN9O4S/c1-15(18-10-16(29)12-37(18)4)41-26-34-22(33-25(35-26)38-8-9-40-14-27(2,39)13-38)23-32-24(42-36-23)28(3)7-5-6-19-20(28)17(11-30)21(31)43-19/h15-16,18,39H,5-10,12-14,31H2,1-4H3/t15?,16-,18+,27-,28+/m1/s1
InChIKeyAMBNHCNDCPNJSC-FVZRGFHNSA-N
MW613.72 g/mol
LogP2.48
Rot. Bonds6

About (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 176714515) has the molecular formula C28H36FN9O4S and a molecular weight of 613.72 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID176714515
Molecular FormulaC28H36FN9O4S
Molecular Weight613.72 g/mol
Exact Mass613.26
IUPAC Name(4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC(Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)nc(N2CCOC[C@](C)(O)C2)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C28H36FN9O4S/c1-15(18-10-16(29)12-37(18)4)41-26-34-22(33-25(35-26)38-8-9-40-14-27(2,39)13-38)23-32-24(42-36-23)28(3)7-5-6-19-20(28)17(11-30)21(31)43-19/h15-16,18,39H,5-10,12-14,31H2,1-4H3/t15?,16-,18+,27-,28+/m1/s1
InChIKeyAMBNHCNDCPNJSC-FVZRGFHNSA-N
XLogP2.48
TPSA172.57 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 176714515) is (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC(Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)nc(N2CCOC[C@](C)(O)C2)n1)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is AMBNHCNDCPNJSC-FVZRGFHNSA-N. The full InChI is InChI=1S/C28H36FN9O4S/c1-15(18-10-16(29)12-37(18)4)41-26-34-22(33-25(35-26)38-8-9-40-14-27(2,39)13-38)23-32-24(42-36-23)28(3)7-5-6-19-20(28)17(11-30)21(31)43-19/h15-16,18,39H,5-10,12-14,31H2,1-4H3/t15?,16-,18+,27-,28+/m1/s1.
What are the key properties of (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 613.72 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-[4-[1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(6R)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176714515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).