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

C23H19ClF4N6O2S — CID 59981417

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C23H19ClF4N6O2S/c24-15-7-6-13(23(26,27)28)10-18(15)37(35,36)33-17-8-5-12(9-16(17)25)20-19-21(29)30-11-31-22(19)34(32-20)14-3-1-2-4-14/h5-11,14,33H,1-4H2,(H2,29,30,31)
InChIKeyABDWFFFROGIKRY-UHFFFAOYSA-N
MW554.96 g/mol
LogP5.80
Rot. Bonds5

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

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 59981417) has the molecular formula C23H19ClF4N6O2S and a molecular weight of 554.96 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide
PubChem CID59981417
Molecular FormulaC23H19ClF4N6O2S
Molecular Weight554.96 g/mol
Exact Mass554.09
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C23H19ClF4N6O2S/c24-15-7-6-13(23(26,27)28)10-18(15)37(35,36)33-17-8-5-12(9-16(17)25)20-19-21(29)30-11-31-22(19)34(32-20)14-3-1-2-4-14/h5-11,14,33H,1-4H2,(H2,29,30,31)
InChIKeyABDWFFFROGIKRY-UHFFFAOYSA-N
XLogP5.80
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US9718825, Example 445
CID 90421170
Benzenesulfonamide, 2,5-dichloro-N-[4-(3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-
CID 90421822
4-[2-[[1-(3-Chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 15954999
N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-fluorobenzenesulfonamide
CID 118720604
US9718825, Example 479
CID 86269393
US9718825, Example 514
CID 86269810
US9718825, Example 568
CID 86269814
5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-phenyl]-benzenesulfonamide
CID 90421181
US9718825, Example 449
CID 90421616
US9718825, Example 10
CID 136213052
US9718825, Example 40
CID 136213072
US9718825, Example 46
CID 136213077

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide (CID 59981417) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c(F)c1)nn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ABDWFFFROGIKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N6O2S/c24-15-7-6-13(23(26,27)28)10-18(15)37(35,36)33-17-8-5-12(9-16(17)25)20-19-21(29)30-11-31-22(19)34(32-20)14-3-1-2-4-14/h5-11,14,33H,1-4H2,(H2,29,30,31).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 554.96 g/mol, XLogP of 5.80, 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]-2-chloro-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 59981417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).