N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C24H19F7N6O2S — CID 59981411

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C24H19F7N6O2S/c25-17-7-12(20-19-21(32)33-11-34-22(19)37(35-20)15-3-1-2-4-15)5-6-18(17)36-40(38,39)16-9-13(23(26,27)28)8-14(10-16)24(29,30)31/h5-11,15,36H,1-4H2,(H2,32,33,34)
InChIKeyRVYDPWPMXIOLPV-UHFFFAOYSA-N
MW588.51 g/mol
LogP6.17
Rot. Bonds5

About N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 59981411) has the molecular formula C24H19F7N6O2S and a molecular weight of 588.51 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID59981411
Molecular FormulaC24H19F7N6O2S
Molecular Weight588.51 g/mol
Exact Mass588.12
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C24H19F7N6O2S/c25-17-7-12(20-19-21(32)33-11-34-22(19)37(35-20)15-3-1-2-4-15)5-6-18(17)36-40(38,39)16-9-13(23(26,27)28)8-14(10-16)24(29,30)31/h5-11,15,36H,1-4H2,(H2,32,33,34)
InChIKeyRVYDPWPMXIOLPV-UHFFFAOYSA-N
XLogP6.17
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-{[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]methyl}phenyl)ethanesulfonamide
CID 70115992
N-[3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905159
N-[4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905161
3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-benzenesulfonamide
CID 24905162
4-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-benzenesulfonamide
CID 24905338
T338C Src-IN-1
CID 54756022
2-fluoro-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537835
1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea
CID 71578106
3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118664452
N-(1-isobutyl-6-methyl-1H-pyrazolo[3,4-b]quinolin-3-yl)benzenesulfonamide
CID 1958997
2,5-difluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7161216
N-(3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)-3-fluorobenzenesulfonamide
CID 7524095

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 59981411) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c1)nn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is RVYDPWPMXIOLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F7N6O2S/c25-17-7-12(20-19-21(32)33-11-34-22(19)37(35-20)15-3-1-2-4-15)5-6-18(17)36-40(38,39)16-9-13(23(26,27)28)8-14(10-16)24(29,30)31/h5-11,15,36H,1-4H2,(H2,32,33,34).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 588.51 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 59981411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).