2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C31H39F2N9OS — CID 168833561

IUPAC2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC1(c2nc(-c3cc(N4CCNCC4)cc(N4CCN(C5CCC(F)(F)CC5)CC4)n3)no2)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C31H39F2N9OS/c1-30(6-2-3-24-26(30)22(19-34)27(35)44-24)29-38-28(39-43-29)23-17-21(40-11-9-36-10-12-40)18-25(37-23)42-15-13-41(14-16-42)20-4-7-31(32,33)8-5-20/h17-18,20,36H,2-16,35H2,1H3
InChIKeyDBBUKNDTBMXODW-UHFFFAOYSA-N
MW623.78 g/mol
LogP4.40
Rot. Bonds5

About 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833561) has the molecular formula C31H39F2N9OS and a molecular weight of 623.78 g/mol. Its IUPAC name is 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168833561
Molecular FormulaC31H39F2N9OS
Molecular Weight623.78 g/mol
Exact Mass623.30
IUPAC Name2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC1(c2nc(-c3cc(N4CCNCC4)cc(N4CCN(C5CCC(F)(F)CC5)CC4)n3)no2)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C31H39F2N9OS/c1-30(6-2-3-24-26(30)22(19-34)27(35)44-24)29-38-28(39-43-29)23-17-21(40-11-9-36-10-12-40)18-25(37-23)42-15-13-41(14-16-42)20-4-7-31(32,33)8-5-20/h17-18,20,36H,2-16,35H2,1H3
InChIKeyDBBUKNDTBMXODW-UHFFFAOYSA-N
XLogP4.40
TPSA123.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-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 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833561) is 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC1(c2nc(-c3cc(N4CCNCC4)cc(N4CCN(C5CCC(F)(F)CC5)CC4)n3)no2)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is DBBUKNDTBMXODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N9OS/c1-30(6-2-3-24-26(30)22(19-34)27(35)44-24)29-38-28(39-43-29)23-17-21(40-11-9-36-10-12-40)18-25(37-23)42-15-13-41(14-16-42)20-4-7-31(32,33)8-5-20/h17-18,20,36H,2-16,35H2,1H3.
What are the key properties of 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 623.78 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[6-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).