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

C25H31BF2N4O6S — CID 153332260

IUPACN-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C(C)OC)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F
InChIInChI=1S/C25H31BF2N4O6S/c1-8-11-39(34,35)31-21-18(27)10-9-16(19(21)28)22(33)20-17-12-15(26-37-24(3,4)25(5,6)38-26)13-29-23(17)32(30-20)14(2)36-7/h9-10,12-14,31H,8,11H2,1-7H3
InChIKeyVKPGNAHKCWCKFR-UHFFFAOYSA-N
MW564.42 g/mol
LogP3.56
Rot. Bonds9

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

N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 153332260) has the molecular formula C25H31BF2N4O6S and a molecular weight of 564.42 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID153332260
Molecular FormulaC25H31BF2N4O6S
Molecular Weight564.42 g/mol
Exact Mass564.20
IUPAC NameN-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C(C)OC)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F
InChIInChI=1S/C25H31BF2N4O6S/c1-8-11-39(34,35)31-21-18(27)10-9-16(19(21)28)22(33)20-17-12-15(26-37-24(3,4)25(5,6)38-26)13-29-23(17)32(30-20)14(2)36-7/h9-10,12-14,31H,8,11H2,1-7H3
InChIKeyVKPGNAHKCWCKFR-UHFFFAOYSA-N
XLogP3.56
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 153332260) is N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C(C)OC)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is VKPGNAHKCWCKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BF2N4O6S/c1-8-11-39(34,35)31-21-18(27)10-9-16(19(21)28)22(33)20-17-12-15(26-37-24(3,4)25(5,6)38-26)13-29-23(17)32(30-20)14(2)36-7/h9-10,12-14,31H,8,11H2,1-7H3.
What are the key properties of N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 564.42 g/mol, XLogP of 3.56, 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-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 153332260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).