[(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol

C22H29F2N3O3S — CID 167770812

IUPAC[(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol
SMILESO=S(=O)(c1ccc2ccnc(N3CCC(CC(F)F)CC3)c2c1)N1CCC[C@H](CO)C1
InChIInChI=1S/C22H29F2N3O3S/c23-21(24)12-16-6-10-26(11-7-16)22-20-13-19(4-3-18(20)5-8-25-22)31(29,30)27-9-1-2-17(14-27)15-28/h3-5,8,13,16-17,21,28H,1-2,6-7,9-12,14-15H2/t17-/m0/s1
InChIKeyGAZANRKXQKKBGC-KRWDZBQOSA-N
MW453.56 g/mol
LogP3.50
Rot. Bonds6

About [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol

[(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol (PubChem CID 167770812) has the molecular formula C22H29F2N3O3S and a molecular weight of 453.56 g/mol. Its IUPAC name is [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol
PubChem CID167770812
Molecular FormulaC22H29F2N3O3S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name[(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol
SMILESO=S(=O)(c1ccc2ccnc(N3CCC(CC(F)F)CC3)c2c1)N1CCC[C@H](CO)C1
InChIInChI=1S/C22H29F2N3O3S/c23-21(24)12-16-6-10-26(11-7-16)22-20-13-19(4-3-18(20)5-8-25-22)31(29,30)27-9-1-2-17(14-27)15-28/h3-5,8,13,16-17,21,28H,1-2,6-7,9-12,14-15H2/t17-/m0/s1
InChIKeyGAZANRKXQKKBGC-KRWDZBQOSA-N
XLogP3.50
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol 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

[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128
[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-3-yl]methanol
CID 43590367
[1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidin-3-yl]methanol
CID 103299267
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
2-[1-[(2-amino-4-pyridinyl)sulfonyl]piperidin-3-yl]ethanol
CID 107228635
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 43589644
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920062
[1-(4-cyclopentyloxyphenyl)sulfonylpiperidin-3-yl]methanol
CID 110294898

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol (CID 167770812) is [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol is O=S(=O)(c1ccc2ccnc(N3CCC(CC(F)F)CC3)c2c1)N1CCC[C@H](CO)C1.
What is the InChIKey of [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol?
The InChIKey is GAZANRKXQKKBGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29F2N3O3S/c23-21(24)12-16-6-10-26(11-7-16)22-20-13-19(4-3-18(20)5-8-25-22)31(29,30)27-9-1-2-17(14-27)15-28/h3-5,8,13,16-17,21,28H,1-2,6-7,9-12,14-15H2/t17-/m0/s1.
What are the key properties of [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol?
[(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol has a molecular weight of 453.56 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[1-[4-(2,2-difluoroethyl)piperidin-1-yl]isoquinolin-7-yl]sulfonylpiperidin-3-yl]methanol is sourced from PubChem (CID 167770812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).