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]-2-methyl-4-(trifluoromethyl)benzenesulfonamide

C48H41F11N12O4S2 — CID 90839023

IUPACN-[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]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C24H19F7N6O2S.C24H22F4N6O2S/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;1-13-10-15(24(26,27)28)7-9-19(13)37(35,36)33-18-8-6-14(11-17(18)25)21-20-22(29)30-12-31-23(20)34(32-21)16-4-2-3-5-16/h5-11,15,36H,1-4H2,(H2,32,33,34);6-12,16,33H,2-5H2,1H3,(H2,29,30,31)
InChIKeyJPWTZCAKKCPVJF-UHFFFAOYSA-N
MW1123.05 g/mol
LogP11.63
Rot. Bonds10

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]-2-methyl-4-(trifluoromethyl)benzenesulfonamide

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]-2-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 90839023) has the molecular formula C48H41F11N12O4S2 and a molecular weight of 1123.05 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;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[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]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID90839023
Molecular FormulaC48H41F11N12O4S2
Molecular Weight1123.05 g/mol
Exact Mass1122.26
IUPAC NameN-[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]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C24H19F7N6O2S.C24H22F4N6O2S/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;1-13-10-15(24(26,27)28)7-9-19(13)37(35,36)33-18-8-6-14(11-17(18)25)21-20-22(29)30-12-31-23(20)34(32-21)16-4-2-3-5-16/h5-11,15,36H,1-4H2,(H2,32,33,34);6-12,16,33H,2-5H2,1H3,(H2,29,30,31)
InChIKeyJPWTZCAKKCPVJF-UHFFFAOYSA-N
XLogP11.63
TPSA231.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.05
LogP ≤ 511.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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]-2-methyl-4-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

4-[3-[Difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorobenzenesulfonamide
CID 72201964
4-[3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzenesulfonamide
CID 72202561
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide
CID 20817392
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 20817396
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide
CID 20817399
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
CID 20817402
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide
CID 20817417
N1-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-fluorophenyl)-4-fluoro-1-benzenesulfonamide
CID 22347000
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 59118079
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide
CID 59118091
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide
CID 59981318
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 59981326

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;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(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;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 90839023) is 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]-2-methyl-4-(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;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(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;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide is Cc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.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;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JPWTZCAKKCPVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F7N6O2S.C24H22F4N6O2S/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;1-13-10-15(24(26,27)28)7-9-19(13)37(35,36)33-18-8-6-14(11-17(18)25)21-20-22(29)30-12-31-23(20)34(32-21)16-4-2-3-5-16/h5-11,15,36H,1-4H2,(H2,32,33,34);6-12,16,33H,2-5H2,1H3,(H2,29,30,31).
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]-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
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]-2-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1123.05 g/mol, XLogP of 11.63, 10 rotatable bonds, 4 hydrogen bond donors, and 14 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;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90839023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).