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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-ethyl-4-piperidinyl)benzo[g]quinolin-4-amine
CID 9926533
N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate
CID 11742533
N-hexyl-1,8-diphenylquinolin-1-ium-4-amine;methanesulfonate
CID 44299038
N-(4-(2,7-phenanthrolin-9-yl)phenyl)methanesulfonamide
CID 44444019
N-(methylsulfonyl)-N-[4-(2,7-phenanthrolin-9-yl)phenyl]methanesulfonamide
CID 44444021
N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride
CID 44531645
N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-isoquinolyl]propyl]methanesulfonamide
CID 46888402
N-{[3-({Methyl[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino}methyl)isoquinolin-4-yl]methyl}methanesulfonamide
CID 46888737
3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine
CID 52937217
N-[2,4-difluoro-3-(2,6-naphthyridin-3-yl)phenyl]propane-1-sulfonamide
CID 70689807
N-(2,4-difluoro-3-isoquinolin-7-ylphenyl)propane-1-sulfonamide
CID 70691945
4,16-Difluoro-8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene;methanesulfonate
CID 162673371

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).