N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide

C23H30FN5O3S — CID 67031385

IUPACN-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide
SMILESCCn1ncc2c(NC3CCOCC3)c(CNS(=O)(=O)CCc3ccc(F)cc3)c(C)nc21
InChIInChI=1S/C23H30FN5O3S/c1-3-29-23-21(14-25-29)22(28-19-8-11-32-12-9-19)20(16(2)27-23)15-26-33(30,31)13-10-17-4-6-18(24)7-5-17/h4-7,14,19,26H,3,8-13,15H2,1-2H3,(H,27,28)
InChIKeyWZERLFKWAAYLAP-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.15
Rot. Bonds9

About N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide

N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide (PubChem CID 67031385) has the molecular formula C23H30FN5O3S and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide
PubChem CID67031385
Molecular FormulaC23H30FN5O3S
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC NameN-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide
SMILESCCn1ncc2c(NC3CCOCC3)c(CNS(=O)(=O)CCc3ccc(F)cc3)c(C)nc21
InChIInChI=1S/C23H30FN5O3S/c1-3-29-23-21(14-25-29)22(28-19-8-11-32-12-9-19)20(16(2)27-23)15-26-33(30,31)13-10-17-4-6-18(24)7-5-17/h4-7,14,19,26H,3,8-13,15H2,1-2H3,(H,27,28)
InChIKeyWZERLFKWAAYLAP-UHFFFAOYSA-N
XLogP3.15
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide?
The IUPAC name of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide (CID 67031385) is N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide.
What is the SMILES notation for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide?
The canonical SMILES for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide is CCn1ncc2c(NC3CCOCC3)c(CNS(=O)(=O)CCc3ccc(F)cc3)c(C)nc21.
What is the InChIKey of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide?
The InChIKey is WZERLFKWAAYLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3S/c1-3-29-23-21(14-25-29)22(28-19-8-11-32-12-9-19)20(16(2)27-23)15-26-33(30,31)13-10-17-4-6-18(24)7-5-17/h4-7,14,19,26H,3,8-13,15H2,1-2H3,(H,27,28).
What are the key properties of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide?
N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide has a molecular weight of 475.59 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide is sourced from PubChem (CID 67031385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).