4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile

C27H22FN5OS — CID 177000908

IUPAC4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile
SMILESCC(C)c1nc(N=S(C)(=O)c2ccc(C#N)cc2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C27H22FN5OS/c1-16(2)26-25(18-6-8-20(28)9-7-18)22-12-19-15-30-32-24(19)13-23(22)27(31-26)33-35(3,34)21-10-4-17(14-29)5-11-21/h4-13,15-16H,1-3H3,(H,30,32)
InChIKeyNHAJZJFHZXALHJ-UHFFFAOYSA-N
MW483.57 g/mol
LogP6.70
Rot. Bonds4

About 4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile

4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile (PubChem CID 177000908) has the molecular formula C27H22FN5OS and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile
PubChem CID177000908
Molecular FormulaC27H22FN5OS
Molecular Weight483.57 g/mol
Exact Mass483.15
IUPAC Name4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile
SMILESCC(C)c1nc(N=S(C)(=O)c2ccc(C#N)cc2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C27H22FN5OS/c1-16(2)26-25(18-6-8-20(28)9-7-18)22-12-19-15-30-32-24(19)13-23(22)27(31-26)33-35(3,34)21-10-4-17(14-29)5-11-21/h4-13,15-16H,1-3H3,(H,30,32)
InChIKeyNHAJZJFHZXALHJ-UHFFFAOYSA-N
XLogP6.70
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile?
The IUPAC name of 4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile (CID 177000908) is 4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile.
What is the SMILES notation for 4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile?
The canonical SMILES for 4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile is CC(C)c1nc(N=S(C)(=O)c2ccc(C#N)cc2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of 4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile?
The InChIKey is NHAJZJFHZXALHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5OS/c1-16(2)26-25(18-6-8-20(28)9-7-18)22-12-19-15-30-32-24(19)13-23(22)27(31-26)33-35(3,34)21-10-4-17(14-29)5-11-21/h4-13,15-16H,1-3H3,(H,30,32).
What are the key properties of 4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile?
4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile has a molecular weight of 483.57 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile is sourced from PubChem (CID 177000908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).