N-[2,4-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]-1-phenylmethanesulfonamide

C31H33BF2N4O6S — CID 155591860

IUPACN-[2,4-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]-1-phenylmethanesulfonamide
SMILESCC1(C)OB(c2cnc3c(c2)c(C(=O)c2c(F)ccc(NS(=O)(=O)Cc4ccccc4)c2F)nn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C31H33BF2N4O6S/c1-30(2)31(3,4)44-32(43-30)20-16-21-27(36-38(29(21)35-17-20)24-12-8-9-15-42-24)28(39)25-22(33)13-14-23(26(25)34)37-45(40,41)18-19-10-6-5-7-11-19/h5-7,10-11,13-14,16-17,24,37H,8-9,12,15,18H2,1-4H3
InChIKeyZQZJQAUMOJZWGS-UHFFFAOYSA-N
MW638.50 g/mol
LogP4.88
Rot. Bonds8

About N-[2,4-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]-1-phenylmethanesulfonamide

N-[2,4-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]-1-phenylmethanesulfonamide (PubChem CID 155591860) has the molecular formula C31H33BF2N4O6S and a molecular weight of 638.50 g/mol. Its IUPAC name is N-[2,4-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]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,4-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]-1-phenylmethanesulfonamide
PubChem CID155591860
Molecular FormulaC31H33BF2N4O6S
Molecular Weight638.50 g/mol
Exact Mass638.22
IUPAC NameN-[2,4-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]-1-phenylmethanesulfonamide
SMILESCC1(C)OB(c2cnc3c(c2)c(C(=O)c2c(F)ccc(NS(=O)(=O)Cc4ccccc4)c2F)nn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C31H33BF2N4O6S/c1-30(2)31(3,4)44-32(43-30)20-16-21-27(36-38(29(21)35-17-20)24-12-8-9-15-42-24)28(39)25-22(33)13-14-23(26(25)34)37-45(40,41)18-19-10-6-5-7-11-19/h5-7,10-11,13-14,16-17,24,37H,8-9,12,15,18H2,1-4H3
InChIKeyZQZJQAUMOJZWGS-UHFFFAOYSA-N
XLogP4.88
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.50
LogP ≤ 54.88
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-[2,4-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]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2,4-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]-1-phenylmethanesulfonamide (CID 155591860) is N-[2,4-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]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2,4-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]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2,4-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]-1-phenylmethanesulfonamide is CC1(C)OB(c2cnc3c(c2)c(C(=O)c2c(F)ccc(NS(=O)(=O)Cc4ccccc4)c2F)nn3C2CCCCO2)OC1(C)C.
What is the InChIKey of N-[2,4-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]-1-phenylmethanesulfonamide?
The InChIKey is ZQZJQAUMOJZWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BF2N4O6S/c1-30(2)31(3,4)44-32(43-30)20-16-21-27(36-38(29(21)35-17-20)24-12-8-9-15-42-24)28(39)25-22(33)13-14-23(26(25)34)37-45(40,41)18-19-10-6-5-7-11-19/h5-7,10-11,13-14,16-17,24,37H,8-9,12,15,18H2,1-4H3.
What are the key properties of N-[2,4-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]-1-phenylmethanesulfonamide?
N-[2,4-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]-1-phenylmethanesulfonamide has a molecular weight of 638.50 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-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]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155591860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).