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-sulfonamide;ethene;molecular hydrogen

C29H39BF2N4O6S — CID 155591794

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-sulfonamide;ethene;molecular hydrogen
SMILESC=C.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.[H][H]
InChIInChI=1S/C27H33BF2N4O6S.C2H4.H2/c1-6-13-41(36,37)33-23-19(29)11-10-17(21(23)30)24(35)22-18-14-16(28-39-26(2,3)27(4,5)40-28)15-31-25(18)34(32-22)20-9-7-8-12-38-20;1-2;/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3;1-2H2;1H
InChIKeyBVSQNCITFVHFJB-UHFFFAOYSA-N
MW620.53 g/mol
LogP5.14
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-sulfonamide;ethene;molecular hydrogen

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-sulfonamide;ethene;molecular hydrogen (PubChem CID 155591794) has the molecular formula C29H39BF2N4O6S and a molecular weight of 620.53 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-sulfonamide;ethene;molecular hydrogen.

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-sulfonamide;ethene;molecular hydrogen
PubChem CID155591794
Molecular FormulaC29H39BF2N4O6S
Molecular Weight620.53 g/mol
Exact Mass620.27
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-sulfonamide;ethene;molecular hydrogen
SMILESC=C.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.[H][H]
InChIInChI=1S/C27H33BF2N4O6S.C2H4.H2/c1-6-13-41(36,37)33-23-19(29)11-10-17(21(23)30)24(35)22-18-14-16(28-39-26(2,3)27(4,5)40-28)15-31-25(18)34(32-22)20-9-7-8-12-38-20;1-2;/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3;1-2H2;1H
InChIKeyBVSQNCITFVHFJB-UHFFFAOYSA-N
XLogP5.14
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-sulfonamide;ethene;molecular hydrogen?
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-sulfonamide;ethene;molecular hydrogen (CID 155591794) 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-sulfonamide;ethene;molecular hydrogen.
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-sulfonamide;ethene;molecular hydrogen?
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-sulfonamide;ethene;molecular hydrogen is C=C.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.[H][H].
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-sulfonamide;ethene;molecular hydrogen?
The InChIKey is BVSQNCITFVHFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BF2N4O6S.C2H4.H2/c1-6-13-41(36,37)33-23-19(29)11-10-17(21(23)30)24(35)22-18-14-16(28-39-26(2,3)27(4,5)40-28)15-31-25(18)34(32-22)20-9-7-8-12-38-20;1-2;/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3;1-2H2;1H.
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-sulfonamide;ethene;molecular hydrogen?
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-sulfonamide;ethene;molecular hydrogen has a molecular weight of 620.53 g/mol, XLogP of 5.14, 8 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]propane-1-sulfonamide;ethene;molecular hydrogen is sourced from PubChem (CID 155591794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).