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

C24H26F2N4O2S — CID 59534984

IUPACN-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine
SMILESO=S(=O)(C1CCC1)N1CCC(Nc2cc(-c3ccnc(C(F)F)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H26F2N4O2S/c25-24(26)23-13-16(5-9-28-23)18-12-17-4-8-27-15-21(17)22(14-18)29-19-6-10-30(11-7-19)33(31,32)20-2-1-3-20/h4-5,8-9,12-15,19-20,24,29H,1-3,6-7,10-11H2
InChIKeyLJCRFCAHGGCGGG-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.99
Rot. Bonds6

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

N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine (PubChem CID 59534984) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine
PubChem CID59534984
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC NameN-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine
SMILESO=S(=O)(C1CCC1)N1CCC(Nc2cc(-c3ccnc(C(F)F)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H26F2N4O2S/c25-24(26)23-13-16(5-9-28-23)18-12-17-4-8-27-15-21(17)22(14-18)29-19-6-10-30(11-7-19)33(31,32)20-2-1-3-20/h4-5,8-9,12-15,19-20,24,29H,1-3,6-7,10-11H2
InChIKeyLJCRFCAHGGCGGG-UHFFFAOYSA-N
XLogP4.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide
CID 140837174
(1R)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25258878
(1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25258880
(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25259335
(1S)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25259336
N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide
CID 90667601
N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride
CID 127033230
1-cyclopropyl-N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]methanesulfonamide
CID 66868757
N-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
CID 67188520
N-[(5-methylquinolin-8-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 101898734

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine?
The IUPAC name of N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine (CID 59534984) is N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine is O=S(=O)(C1CCC1)N1CCC(Nc2cc(-c3ccnc(C(F)F)c3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine?
The InChIKey is LJCRFCAHGGCGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c25-24(26)23-13-16(5-9-28-23)18-12-17-4-8-27-15-21(17)22(14-18)29-19-6-10-30(11-7-19)33(31,32)20-2-1-3-20/h4-5,8-9,12-15,19-20,24,29H,1-3,6-7,10-11H2.
What are the key properties of N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine?
N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine has a molecular weight of 472.56 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine is sourced from PubChem (CID 59534984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).