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

C24H23F4N7O3S — CID 164581153

IUPACN-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-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)cc3)nc(O[C@@H]3CCN(C)C[C@@H]3F)c12
InChIInChI=1S/C24H23F4N7O3S/c1-13-20-22(33-32-13)30-21(31-23(20)38-18-8-10-35(2)12-17(18)25)14-3-5-16(6-4-14)34-39(36,37)19-11-15(7-9-29-19)24(26,27)28/h3-7,9,11,17-18,34H,8,10,12H2,1-2H3,(H,30,31,32,33)/t17-,18+/m0/s1
InChIKeyFBDWIWWFULBCRO-ZWKOTPCHSA-N
MW565.55 g/mol
LogP3.96
Rot. Bonds6

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

N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 164581153) has the molecular formula C24H23F4N7O3S and a molecular weight of 565.55 g/mol. Its IUPAC name is N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID164581153
Molecular FormulaC24H23F4N7O3S
Molecular Weight565.55 g/mol
Exact Mass565.15
IUPAC NameN-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-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)cc3)nc(O[C@@H]3CCN(C)C[C@@H]3F)c12
InChIInChI=1S/C24H23F4N7O3S/c1-13-20-22(33-32-13)30-21(31-23(20)38-18-8-10-35(2)12-17(18)25)14-3-5-16(6-4-14)34-39(36,37)19-11-15(7-9-29-19)24(26,27)28/h3-7,9,11,17-18,34H,8,10,12H2,1-2H3,(H,30,31,32,33)/t17-,18+/m0/s1
InChIKeyFBDWIWWFULBCRO-ZWKOTPCHSA-N
XLogP3.96
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-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-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-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-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide (CID 164581153) is N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-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-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-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-[(3S,4R)-3-fluoro-1-methylpiperidin-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)cc3)nc(O[C@@H]3CCN(C)C[C@@H]3F)c12.
What is the InChIKey of N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is FBDWIWWFULBCRO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H23F4N7O3S/c1-13-20-22(33-32-13)30-21(31-23(20)38-18-8-10-35(2)12-17(18)25)14-3-5-16(6-4-14)34-39(36,37)19-11-15(7-9-29-19)24(26,27)28/h3-7,9,11,17-18,34H,8,10,12H2,1-2H3,(H,30,31,32,33)/t17-,18+/m0/s1.
What are the key properties of N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide?
N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 565.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 164581153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).