6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C21H22F2N4O2S — CID 59534706

IUPAC6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C(F)F)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H22F2N4O2S/c1-30(28,29)27-8-4-17(5-9-27)26-19-12-16(10-15-2-6-24-13-18(15)19)14-3-7-25-20(11-14)21(22)23/h2-3,6-7,10-13,17,21,26H,4-5,8-9H2,1H3
InChIKeyKTIZBVINSLLWQM-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.07
Rot. Bonds5

About 6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534706) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534706
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C(F)F)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H22F2N4O2S/c1-30(28,29)27-8-4-17(5-9-27)26-19-12-16(10-15-2-6-24-13-18(15)19)14-3-7-25-20(11-14)21(22)23/h2-3,6-7,10-13,17,21,26H,4-5,8-9H2,1H3
InChIKeyKTIZBVINSLLWQM-UHFFFAOYSA-N
XLogP4.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534706) is 6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C(F)F)c3)cc3ccncc23)CC1.
What is the InChIKey of 6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is KTIZBVINSLLWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-30(28,29)27-8-4-17(5-9-27)26-19-12-16(10-15-2-6-24-13-18(15)19)14-3-7-25-20(11-14)21(22)23/h2-3,6-7,10-13,17,21,26H,4-5,8-9H2,1H3.
What are the key properties of 6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 432.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)-4-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).