N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide

C25H33Cl2N7O2S — CID 134210828

IUPACN-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCNS(C)(=O)=O)C4)C3)cnc12
InChIInChI=1S/C25H33Cl2N7O2S/c1-16-24-25(34(31-16)17(2)21-7-6-20(26)11-22(21)27)30-23(12-28-24)33-14-19(15-33)18-5-4-9-32(13-18)10-8-29-37(3,35)36/h6-7,11-12,17-19,29H,4-5,8-10,13-15H2,1-3H3/t17-,18-/m1/s1
InChIKeyUBQUARZVFOTNKI-QZTJIDSGSA-N
MW566.56 g/mol
LogP3.75
Rot. Bonds8

About N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide

N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide (PubChem CID 134210828) has the molecular formula C25H33Cl2N7O2S and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide
PubChem CID134210828
Molecular FormulaC25H33Cl2N7O2S
Molecular Weight566.56 g/mol
Exact Mass565.18
IUPAC NameN-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCNS(C)(=O)=O)C4)C3)cnc12
InChIInChI=1S/C25H33Cl2N7O2S/c1-16-24-25(34(31-16)17(2)21-7-6-20(26)11-22(21)27)30-23(12-28-24)33-14-19(15-33)18-5-4-9-32(13-18)10-8-29-37(3,35)36/h6-7,11-12,17-19,29H,4-5,8-10,13-15H2,1-3H3/t17-,18-/m1/s1
InChIKeyUBQUARZVFOTNKI-QZTJIDSGSA-N
XLogP3.75
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide with MolForge

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Related Compounds

Flx475
CID 134210715
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007335
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]methanesulfonamide
CID 71462714
N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide
CID 134210626
4-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid
CID 134210768
ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate
CID 134210775
2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide
CID 134210778
2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide
CID 134210781
N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide
CID 134210845
3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid
CID 134210898
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134210933

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide (CID 134210828) is N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCNS(C)(=O)=O)C4)C3)cnc12.
What is the InChIKey of N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide?
The InChIKey is UBQUARZVFOTNKI-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H33Cl2N7O2S/c1-16-24-25(34(31-16)17(2)21-7-6-20(26)11-22(21)27)30-23(12-28-24)33-14-19(15-33)18-5-4-9-32(13-18)10-8-29-37(3,35)36/h6-7,11-12,17-19,29H,4-5,8-10,13-15H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide?
N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide has a molecular weight of 566.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 134210828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).