N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide

C28H35BF2N4O6S — CID 174159061

IUPACN-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F
InChIInChI=1S/C28H35BF2N4O6S/c1-6-7-14-42(37,38)34-24-20(30)12-11-18(22(24)31)25(36)23-19-15-17(29-40-27(2,3)28(4,5)41-29)16-32-26(19)35(33-23)21-10-8-9-13-39-21/h11-12,15-16,21,34H,6-10,13-14H2,1-5H3
InChIKeyHWLWERMJJCOAJR-UHFFFAOYSA-N
MW604.49 g/mol
LogP4.48
Rot. Bonds9

About N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide

N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide (PubChem CID 174159061) has the molecular formula C28H35BF2N4O6S and a molecular weight of 604.49 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide
PubChem CID174159061
Molecular FormulaC28H35BF2N4O6S
Molecular Weight604.49 g/mol
Exact Mass604.23
IUPAC NameN-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F
InChIInChI=1S/C28H35BF2N4O6S/c1-6-7-14-42(37,38)34-24-20(30)12-11-18(22(24)31)25(36)23-19-15-17(29-40-27(2,3)28(4,5)41-29)16-32-26(19)35(33-23)21-10-8-9-13-39-21/h11-12,15-16,21,34H,6-10,13-14H2,1-5H3
InChIKeyHWLWERMJJCOAJR-UHFFFAOYSA-N
XLogP4.48
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide?
The IUPAC name of N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide (CID 174159061) is N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide?
The InChIKey is HWLWERMJJCOAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BF2N4O6S/c1-6-7-14-42(37,38)34-24-20(30)12-11-18(22(24)31)25(36)23-19-15-17(29-40-27(2,3)28(4,5)41-29)16-32-26(19)35(33-23)21-10-8-9-13-39-21/h11-12,15-16,21,34H,6-10,13-14H2,1-5H3.
What are the key properties of N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide?
N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide has a molecular weight of 604.49 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 174159061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).