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

C23H20F5N7O3S — CID 164580884

IUPACN-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-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)c(F)c3)nc(O[C@@H]3CCNC[C@@H]3F)c12
InChIInChI=1S/C23H20F5N7O3S/c1-11-19-21(34-33-11)31-20(32-22(19)38-17-5-6-29-10-15(17)25)12-2-3-16(14(24)8-12)35-39(36,37)18-9-13(4-7-30-18)23(26,27)28/h2-4,7-9,15,17,29,35H,5-6,10H2,1H3,(H,31,32,33,34)/t15-,17+/m0/s1
InChIKeyRNUKIWKKSWVUFL-DOTOQJQBSA-N
MW569.52 g/mol
LogP3.76
Rot. Bonds6

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

N-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 164580884) has the molecular formula C23H20F5N7O3S and a molecular weight of 569.52 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID164580884
Molecular FormulaC23H20F5N7O3S
Molecular Weight569.52 g/mol
Exact Mass569.13
IUPAC NameN-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-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)c(F)c3)nc(O[C@@H]3CCNC[C@@H]3F)c12
InChIInChI=1S/C23H20F5N7O3S/c1-11-19-21(34-33-11)31-20(32-22(19)38-17-5-6-29-10-15(17)25)12-2-3-16(14(24)8-12)35-39(36,37)18-9-13(4-7-30-18)23(26,27)28/h2-4,7-9,15,17,29,35H,5-6,10H2,1H3,(H,31,32,33,34)/t15-,17+/m0/s1
InChIKeyRNUKIWKKSWVUFL-DOTOQJQBSA-N
XLogP3.76
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide (CID 164580884) is N-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-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-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-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)c(F)c3)nc(O[C@@H]3CCNC[C@@H]3F)c12.
What is the InChIKey of N-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is RNUKIWKKSWVUFL-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H20F5N7O3S/c1-11-19-21(34-33-11)31-20(32-22(19)38-17-5-6-29-10-15(17)25)12-2-3-16(14(24)8-12)35-39(36,37)18-9-13(4-7-30-18)23(26,27)28/h2-4,7-9,15,17,29,35H,5-6,10H2,1H3,(H,31,32,33,34)/t15-,17+/m0/s1.
What are the key properties of N-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide?
N-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 569.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 164580884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).