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

C21H22F2N4O2S — CID 59534832

IUPAC6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1
InChIInChI=1S/C21H22F2N4O2S/c1-30(28,29)27-8-5-17(6-9-27)26-20-11-16(10-14-4-7-24-13-18(14)20)15-2-3-19(21(22)23)25-12-15/h2-4,7,10-13,17,21,26H,5-6,8-9H2,1H3
InChIKeyAMWPKUYGDGKVAC-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.07
Rot. Bonds5

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

6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534832) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534832
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1
InChIInChI=1S/C21H22F2N4O2S/c1-30(28,29)27-8-5-17(6-9-27)26-20-11-16(10-14-4-7-24-13-18(14)20)15-2-3-19(21(22)23)25-12-15/h2-4,7,10-13,17,21,26H,5-6,8-9H2,1H3
InChIKeyAMWPKUYGDGKVAC-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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Related Compounds

TGFbetaRI-IN-3
CID 162640856
3-(4-(Methylsulfonyl)piperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
CID 52937324
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164619096
N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164625701
N-(1-ethylpiperidin-3-yl)benzo[g]quinolin-4-amine
CID 182807
N-(1-ethyl-4-piperidinyl)benzo[g]quinolin-4-amine
CID 9926533
N-[3-(4-methylpiperazin-1-yl)propyl]benzo[g]quinolin-4-amine
CID 181831
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
7-{[(Methylsulfonyl)(1-pyridin-4-ylpiperidin-4-yl)-amino]methyl}naphthalene-2-carboximidamide
CID 44429068
N-(4-(2,7-phenanthrolin-9-yl)phenyl)methanesulfonamide
CID 44444019
N-(methylsulfonyl)-N-[4-(2,7-phenanthrolin-9-yl)phenyl]methanesulfonamide
CID 44444021

Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534832) is 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1.
What is the InChIKey of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is AMWPKUYGDGKVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-30(28,29)27-8-5-17(6-9-27)26-20-11-16(10-14-4-7-24-13-18(14)20)15-2-3-19(21(22)23)25-12-15/h2-4,7,10-13,17,21,26H,5-6,8-9H2,1H3.
What are the key properties of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-[6-(difluoromethyl)-3-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-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).