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

C24H23FN4O2S — CID 59534793

IUPAC4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1F
InChIInChI=1S/C24H23FN4O2S/c25-23-12-16(1-2-18(23)14-26)19-11-17-5-8-27-15-22(17)24(13-19)28-20-6-9-29(10-7-20)32(30,31)21-3-4-21/h1-2,5,8,11-13,15,20-21,28H,3-4,6-7,9-10H2
InChIKeyNIJMFROMQHBQRB-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.28
Rot. Bonds5

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

4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile (PubChem CID 59534793) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
PubChem CID59534793
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1F
InChIInChI=1S/C24H23FN4O2S/c25-23-12-16(1-2-18(23)14-26)19-11-17-5-8-27-15-22(17)24(13-19)28-20-6-9-29(10-7-20)32(30,31)21-3-4-21/h1-2,5,8,11-13,15,20-21,28H,3-4,6-7,9-10H2
InChIKeyNIJMFROMQHBQRB-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 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile (CID 59534793) is 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1F.
What is the InChIKey of 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The InChIKey is NIJMFROMQHBQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c25-23-12-16(1-2-18(23)14-26)19-11-17-5-8-27-15-22(17)24(13-19)28-20-6-9-29(10-7-20)32(30,31)21-3-4-21/h1-2,5,8,11-13,15,20-21,28H,3-4,6-7,9-10H2.
What are the key properties of 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-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 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59534793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).