N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine

C23H25FN4O2S — CID 59534957

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine
SMILESO=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccc(CF)nc3)cc3ccncc23)CC1
InChIInChI=1S/C23H25FN4O2S/c24-13-20-2-1-17(14-26-20)18-11-16-5-8-25-15-22(16)23(12-18)27-19-6-9-28(10-7-19)31(29,30)21-3-4-21/h1-2,5,8,11-12,14-15,19,21,27H,3-4,6-7,9-10,13H2
InChIKeyAMPFGDJXXHIFQQ-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.13
Rot. Bonds6

About N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine

N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine (PubChem CID 59534957) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine
PubChem CID59534957
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine
SMILESO=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccc(CF)nc3)cc3ccncc23)CC1
InChIInChI=1S/C23H25FN4O2S/c24-13-20-2-1-17(14-26-20)18-11-16-5-8-25-15-22(16)23(12-18)27-19-6-9-28(10-7-19)31(29,30)21-3-4-21/h1-2,5,8,11-12,14-15,19,21,27H,3-4,6-7,9-10,13H2
InChIKeyAMPFGDJXXHIFQQ-UHFFFAOYSA-N
XLogP4.13
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine (CID 59534957) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine is O=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccc(CF)nc3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The InChIKey is AMPFGDJXXHIFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c24-13-20-2-1-17(14-26-20)18-11-16-5-8-25-15-22(16)23(12-18)27-19-6-9-28(10-7-19)31(29,30)21-3-4-21/h1-2,5,8,11-12,14-15,19,21,27H,3-4,6-7,9-10,13H2.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine has a molecular weight of 440.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine is sourced from PubChem (CID 59534957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).