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]propane-1-sulfinamide

C27H33BF2N4O5S — CID 153332236

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]propane-1-sulfinamide
SMILESCCCS(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F
InChIInChI=1S/C27H33BF2N4O5S/c1-6-13-40(36)33-23-19(29)11-10-17(21(23)30)24(35)22-18-14-16(28-38-26(2,3)27(4,5)39-28)15-31-25(18)34(32-22)20-9-7-8-12-37-20/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3
InChIKeyAGCDWDGZJSQCII-UHFFFAOYSA-N
MW574.46 g/mol
LogP4.42
Rot. Bonds8

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]propane-1-sulfinamide

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]propane-1-sulfinamide (PubChem CID 153332236) has the molecular formula C27H33BF2N4O5S and a molecular weight of 574.46 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]propane-1-sulfinamide.

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]propane-1-sulfinamide
PubChem CID153332236
Molecular FormulaC27H33BF2N4O5S
Molecular Weight574.46 g/mol
Exact Mass574.22
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]propane-1-sulfinamide
SMILESCCCS(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F
InChIInChI=1S/C27H33BF2N4O5S/c1-6-13-40(36)33-23-19(29)11-10-17(21(23)30)24(35)22-18-14-16(28-38-26(2,3)27(4,5)39-28)15-31-25(18)34(32-22)20-9-7-8-12-37-20/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3
InChIKeyAGCDWDGZJSQCII-UHFFFAOYSA-N
XLogP4.42
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide?
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]propane-1-sulfinamide (CID 153332236) 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]propane-1-sulfinamide.
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]propane-1-sulfinamide?
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]propane-1-sulfinamide is CCCS(=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]propane-1-sulfinamide?
The InChIKey is AGCDWDGZJSQCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BF2N4O5S/c1-6-13-40(36)33-23-19(29)11-10-17(21(23)30)24(35)22-18-14-16(28-38-26(2,3)27(4,5)39-28)15-31-25(18)34(32-22)20-9-7-8-12-37-20/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3.
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]propane-1-sulfinamide?
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]propane-1-sulfinamide has a molecular weight of 574.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]propane-1-sulfinamide is sourced from PubChem (CID 153332236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).