5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile

C23H23FN4O2S — CID 45274654

IUPAC5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H23FN4O2S/c1-2-31(29,30)28-9-6-20(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25/h3-5,8,11-13,15,20,27H,2,6-7,9-10H2,1H3
InChIKeyRVWNTEGYZQNSAX-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.14
Rot. Bonds5

About 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile

5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile (PubChem CID 45274654) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
PubChem CID45274654
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H23FN4O2S/c1-2-31(29,30)28-9-6-20(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25/h3-5,8,11-13,15,20,27H,2,6-7,9-10H2,1H3
InChIKeyRVWNTEGYZQNSAX-UHFFFAOYSA-N
XLogP4.14
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile (CID 45274654) is 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The InChIKey is RVWNTEGYZQNSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-2-31(29,30)28-9-6-20(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25/h3-5,8,11-13,15,20,27H,2,6-7,9-10H2,1H3.
What are the key properties of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile has a molecular weight of 438.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 45274654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).