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

C22H28FN5O3S — CID 67031498

IUPACN-[[1-ethyl-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)cnc21
InChIInChI=1S/C22H28FN5O3S/c1-2-28-22-20(15-25-28)21(27-19-7-10-31-11-8-19)17(13-24-22)14-26-32(29,30)12-9-16-3-5-18(23)6-4-16/h3-6,13,15,19,26H,2,7-12,14H2,1H3,(H,24,27)
InChIKeyHHWDROWLWKWQSZ-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.84
Rot. Bonds9

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

N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide (PubChem CID 67031498) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide
PubChem CID67031498
Molecular FormulaC22H28FN5O3S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC NameN-[[1-ethyl-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)cnc21
InChIInChI=1S/C22H28FN5O3S/c1-2-28-22-20(15-25-28)21(27-19-7-10-31-11-8-19)17(13-24-22)14-26-32(29,30)12-9-16-3-5-18(23)6-4-16/h3-6,13,15,19,26H,2,7-12,14H2,1H3,(H,24,27)
InChIKeyHHWDROWLWKWQSZ-UHFFFAOYSA-N
XLogP2.84
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide?
The IUPAC name of N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide (CID 67031498) is N-[[1-ethyl-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-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide?
The canonical SMILES for N-[[1-ethyl-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)cnc21.
What is the InChIKey of N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide?
The InChIKey is HHWDROWLWKWQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c1-2-28-22-20(15-25-28)21(27-19-7-10-31-11-8-19)17(13-24-22)14-26-32(29,30)12-9-16-3-5-18(23)6-4-16/h3-6,13,15,19,26H,2,7-12,14H2,1H3,(H,24,27).
What are the key properties of N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide?
N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide has a molecular weight of 461.56 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide is sourced from PubChem (CID 67031498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).