(4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C35H47FN8O2S — CID 168850765

IUPAC(4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)cc(N3CCN(CC)C4(CC4)C3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C35H47FN8O2S/c1-6-9-23-30(41-46-31(23)34(4)11-8-10-26-29(34)24(18-37)32(38)47-26)33-39-27(43-14-15-44(7-2)35(20-43)12-13-35)17-28(40-33)45-21(3)25-16-22(36)19-42(25)5/h17,21-22,25H,6-16,19-20,38H2,1-5H3/t21-,22+,25-,34-/m0/s1
InChIKeyUCZREAVUXCUCOO-MBXNVNEASA-N
MW662.88 g/mol
LogP5.73
Rot. Bonds9

About (4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168850765) has the molecular formula C35H47FN8O2S and a molecular weight of 662.88 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168850765
Molecular FormulaC35H47FN8O2S
Molecular Weight662.88 g/mol
Exact Mass662.35
IUPAC Name(4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)cc(N3CCN(CC)C4(CC4)C3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C35H47FN8O2S/c1-6-9-23-30(41-46-31(23)34(4)11-8-10-26-29(34)24(18-37)32(38)47-26)33-39-27(43-14-15-44(7-2)35(20-43)12-13-35)17-28(40-33)45-21(3)25-16-22(36)19-42(25)5/h17,21-22,25H,6-16,19-20,38H2,1-5H3/t21-,22+,25-,34-/m0/s1
InChIKeyUCZREAVUXCUCOO-MBXNVNEASA-N
XLogP5.73
TPSA120.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-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-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168850765) is (4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CCCc1c(-c2nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)cc(N3CCN(CC)C4(CC4)C3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is UCZREAVUXCUCOO-MBXNVNEASA-N. The full InChI is InChI=1S/C35H47FN8O2S/c1-6-9-23-30(41-46-31(23)34(4)11-8-10-26-29(34)24(18-37)32(38)47-26)33-39-27(43-14-15-44(7-2)35(20-43)12-13-35)17-28(40-33)45-21(3)25-16-22(36)19-42(25)5/h17,21-22,25H,6-16,19-20,38H2,1-5H3/t21-,22+,25-,34-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 662.88 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168850765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).