5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile

C24H31FN6O4S — CID 155103258

IUPAC5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile
SMILESCc1nn(CCCC(C)(C)C#N)c(C)c1CN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C24H31FN6O4S/c1-15-18(16(2)30(27-15)8-5-7-24(3,4)14-26)11-29-9-6-17-10-20(32)23(22(25)19(17)12-29)31-13-21(33)28-36(31,34)35/h10,32H,5-9,11-13H2,1-4H3,(H,28,33)
InChIKeyDVFHQJZRMNTMMR-UHFFFAOYSA-N
MW518.62 g/mol
LogP2.41
Rot. Bonds7

About 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile

5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile (PubChem CID 155103258) has the molecular formula C24H31FN6O4S and a molecular weight of 518.62 g/mol. Its IUPAC name is 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile
PubChem CID155103258
Molecular FormulaC24H31FN6O4S
Molecular Weight518.62 g/mol
Exact Mass518.21
IUPAC Name5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile
SMILESCc1nn(CCCC(C)(C)C#N)c(C)c1CN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C24H31FN6O4S/c1-15-18(16(2)30(27-15)8-5-7-24(3,4)14-26)11-29-9-6-17-10-20(32)23(22(25)19(17)12-29)31-13-21(33)28-36(31,34)35/h10,32H,5-9,11-13H2,1-4H3,(H,28,33)
InChIKeyDVFHQJZRMNTMMR-UHFFFAOYSA-N
XLogP2.41
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile (CID 155103258) is 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile is Cc1nn(CCCC(C)(C)C#N)c(C)c1CN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile?
The InChIKey is DVFHQJZRMNTMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O4S/c1-15-18(16(2)30(27-15)8-5-7-24(3,4)14-26)11-29-9-6-17-10-20(32)23(22(25)19(17)12-29)31-13-21(33)28-36(31,34)35/h10,32H,5-9,11-13H2,1-4H3,(H,28,33).
What are the key properties of 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile?
5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile has a molecular weight of 518.62 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 155103258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).