N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide

C23H21F4N7O3S — CID 164580797

IUPACN-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(C(F)(F)F)ccn4)cc3)nc(O[C@@H]3CN(C)C[C@@H]3F)c12
InChIInChI=1S/C23H21F4N7O3S/c1-12-19-21(32-31-12)29-20(30-22(19)37-17-11-34(2)10-16(17)24)13-3-5-15(6-4-13)33-38(35,36)18-9-14(7-8-28-18)23(25,26)27/h3-9,16-17,33H,10-11H2,1-2H3,(H,29,30,31,32)/t16-,17+/m0/s1
InChIKeyFYELCAXGAGIDIS-DLBZAZTESA-N
MW551.53 g/mol
LogP3.57
Rot. Bonds6

About N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide

N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 164580797) has the molecular formula C23H21F4N7O3S and a molecular weight of 551.53 g/mol. Its IUPAC name is N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID164580797
Molecular FormulaC23H21F4N7O3S
Molecular Weight551.53 g/mol
Exact Mass551.14
IUPAC NameN-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(C(F)(F)F)ccn4)cc3)nc(O[C@@H]3CN(C)C[C@@H]3F)c12
InChIInChI=1S/C23H21F4N7O3S/c1-12-19-21(32-31-12)29-20(30-22(19)37-17-11-34(2)10-16(17)24)13-3-5-15(6-4-13)33-38(35,36)18-9-14(7-8-28-18)23(25,26)27/h3-9,16-17,33H,10-11H2,1-2H3,(H,29,30,31,32)/t16-,17+/m0/s1
InChIKeyFYELCAXGAGIDIS-DLBZAZTESA-N
XLogP3.57
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide with MolForge

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Related Compounds

US9718825, Example 255
CID 136213258
US9718825, Example 339
CID 136213312
5-chloro-2-fluoro-N-[4-[4-(3-fluoropiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 166625320
US9718825, Example 406
CID 86268173
US9718825, Example 418
CID 86268371
US9718825, Example 346
CID 86268788
US9718825, Example 399
CID 86269190
US9718825, Example 382
CID 136213348
2-fluoro-5-methyl-N-[4-[4-(morpholin-2-ylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 118720602
N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide
CID 122179527
N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
CID 166627883
US9718825, Example 404
CID 86267958

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide (CID 164580797) is N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(C(F)(F)F)ccn4)cc3)nc(O[C@@H]3CN(C)C[C@@H]3F)c12.
What is the InChIKey of N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is FYELCAXGAGIDIS-DLBZAZTESA-N. The full InChI is InChI=1S/C23H21F4N7O3S/c1-12-19-21(32-31-12)29-20(30-22(19)37-17-11-34(2)10-16(17)24)13-3-5-15(6-4-13)33-38(35,36)18-9-14(7-8-28-18)23(25,26)27/h3-9,16-17,33H,10-11H2,1-2H3,(H,29,30,31,32)/t16-,17+/m0/s1.
What are the key properties of N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide?
N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 551.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 164580797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).