6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C22H24F2N4O2S — CID 59534926

IUPAC6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C(F)F)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H24F2N4O2S/c1-2-31(29,30)28-7-4-19(5-8-28)27-21-11-16(9-15-3-6-25-14-20(15)21)17-10-18(22(23)24)13-26-12-17/h3,6,9-14,19,22,27H,2,4-5,7-8H2,1H3
InChIKeyHVESSAWYFLWUGH-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.46
Rot. Bonds6

About 6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534926) has the molecular formula C22H24F2N4O2S and a molecular weight of 446.52 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534926
Molecular FormulaC22H24F2N4O2S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC Name6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C(F)F)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H24F2N4O2S/c1-2-31(29,30)28-7-4-19(5-8-28)27-21-11-16(9-15-3-6-25-14-20(15)21)17-10-18(22(23)24)13-26-12-17/h3,6,9-14,19,22,27H,2,4-5,7-8H2,1H3
InChIKeyHVESSAWYFLWUGH-UHFFFAOYSA-N
XLogP4.46
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534926) is 6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C(F)F)c3)cc3ccncc23)CC1.
What is the InChIKey of 6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is HVESSAWYFLWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2S/c1-2-31(29,30)28-7-4-19(5-8-28)27-21-11-16(9-15-3-6-25-14-20(15)21)17-10-18(22(23)24)13-26-12-17/h3,6,9-14,19,22,27H,2,4-5,7-8H2,1H3.
What are the key properties of 6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 446.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-3-pyridinyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).