N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide

C24H24F2N4O3S — CID 121241448

IUPACN-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide
SMILESCOc1c(F)cc(F)cc1-c1[nH]nc2ncc(-c3cccc(S(=O)(=O)N(C)C(C)(C)C)c3)cc12
InChIInChI=1S/C24H24F2N4O3S/c1-24(2,3)30(4)34(31,32)17-8-6-7-14(9-17)15-10-19-21(28-29-23(19)27-13-15)18-11-16(25)12-20(26)22(18)33-5/h6-13H,1-5H3,(H,27,28,29)
InChIKeyIRCOAUUMFXKTRI-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.00
Rot. Bonds5

About N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide

N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide (PubChem CID 121241448) has the molecular formula C24H24F2N4O3S and a molecular weight of 486.54 g/mol. Its IUPAC name is N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide
PubChem CID121241448
Molecular FormulaC24H24F2N4O3S
Molecular Weight486.54 g/mol
Exact Mass486.15
IUPAC NameN-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide
SMILESCOc1c(F)cc(F)cc1-c1[nH]nc2ncc(-c3cccc(S(=O)(=O)N(C)C(C)(C)C)c3)cc12
InChIInChI=1S/C24H24F2N4O3S/c1-24(2,3)30(4)34(31,32)17-8-6-7-14(9-17)15-10-19-21(28-29-23(19)27-13-15)18-11-16(25)12-20(26)22(18)33-5/h6-13H,1-5H3,(H,27,28,29)
InChIKeyIRCOAUUMFXKTRI-UHFFFAOYSA-N
XLogP5.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide (CID 121241448) is N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide is COc1c(F)cc(F)cc1-c1[nH]nc2ncc(-c3cccc(S(=O)(=O)N(C)C(C)(C)C)c3)cc12.
What is the InChIKey of N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is IRCOAUUMFXKTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3S/c1-24(2,3)30(4)34(31,32)17-8-6-7-14(9-17)15-10-19-21(28-29-23(19)27-13-15)18-11-16(25)12-20(26)22(18)33-5/h6-13H,1-5H3,(H,27,28,29).
What are the key properties of N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 486.54 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-(3,5-difluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 121241448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).