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

C25H25FN4O2S — CID 59534808

IUPAC5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CC4)CC3)c3cnccc3c2)ccc1F
InChIInChI=1S/C25H25FN4O2S/c26-24-4-3-18(11-21(24)14-27)20-12-19-5-8-28-15-23(19)25(13-20)29-22-6-9-30(10-7-22)33(31,32)16-17-1-2-17/h3-5,8,11-13,15,17,22,29H,1-2,6-7,9-10,16H2
InChIKeyJNUPIAHZUMVCER-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.53
Rot. Bonds6

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

5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile (PubChem CID 59534808) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile
PubChem CID59534808
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CC4)CC3)c3cnccc3c2)ccc1F
InChIInChI=1S/C25H25FN4O2S/c26-24-4-3-18(11-21(24)14-27)20-12-19-5-8-28-15-23(19)25(13-20)29-22-6-9-30(10-7-22)33(31,32)16-17-1-2-17/h3-5,8,11-13,15,17,22,29H,1-2,6-7,9-10,16H2
InChIKeyJNUPIAHZUMVCER-UHFFFAOYSA-N
XLogP4.53
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile (CID 59534808) is 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile is N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CC4)CC3)c3cnccc3c2)ccc1F.
What is the InChIKey of 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The InChIKey is JNUPIAHZUMVCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c26-24-4-3-18(11-21(24)14-27)20-12-19-5-8-28-15-23(19)25(13-20)29-22-6-9-30(10-7-22)33(31,32)16-17-1-2-17/h3-5,8,11-13,15,17,22,29H,1-2,6-7,9-10,16H2.
What are the key properties of 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile has a molecular weight of 464.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59534808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).