3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile

C24H23FN4O2S — CID 59534766

IUPAC3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C24H23FN4O2S/c25-20-10-16(14-26)9-18(12-20)19-11-17-3-6-27-15-23(17)24(13-19)28-21-4-7-29(8-5-21)32(30,31)22-1-2-22/h3,6,9-13,15,21-22,28H,1-2,4-5,7-8H2
InChIKeyHQWLUAFSUXGGCS-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.28
Rot. Bonds5

About 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile

3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile (PubChem CID 59534766) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile
PubChem CID59534766
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C24H23FN4O2S/c25-20-10-16(14-26)9-18(12-20)19-11-17-3-6-27-15-23(17)24(13-19)28-21-4-7-29(8-5-21)32(30,31)22-1-2-22/h3,6,9-13,15,21-22,28H,1-2,4-5,7-8H2
InChIKeyHQWLUAFSUXGGCS-UHFFFAOYSA-N
XLogP4.28
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile (CID 59534766) is 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile?
The InChIKey is HQWLUAFSUXGGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c25-20-10-16(14-26)9-18(12-20)19-11-17-3-6-27-15-23(17)24(13-19)28-21-4-7-29(8-5-21)32(30,31)22-1-2-22/h3,6,9-13,15,21-22,28H,1-2,4-5,7-8H2.
What are the key properties of 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile?
3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile has a molecular weight of 450.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 59534766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).