N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C39H35BF2N4O6S — CID 59362604

IUPACN-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCC1(C)OB(c2cnc3c(c2)c(-c2cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c2)cn3S(=O)(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C39H35BF2N4O6S/c1-38(2)39(3,4)52-40(51-38)28-20-31-32(24-46(35(31)43-22-28)53(49,50)29-12-6-5-7-13-29)27-11-8-10-25(18-27)21-44-36(47)30-14-9-17-45(37(30)48)23-26-15-16-33(41)34(42)19-26/h5-20,22,24H,21,23H2,1-4H3,(H,44,47)
InChIKeyBUTLLOZDNBJEEC-UHFFFAOYSA-N
MW736.61 g/mol
LogP5.66
Rot. Bonds9

About N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362604) has the molecular formula C39H35BF2N4O6S and a molecular weight of 736.61 g/mol. Its IUPAC name is N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362604
Molecular FormulaC39H35BF2N4O6S
Molecular Weight736.61 g/mol
Exact Mass736.23
IUPAC NameN-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCC1(C)OB(c2cnc3c(c2)c(-c2cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c2)cn3S(=O)(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C39H35BF2N4O6S/c1-38(2)39(3,4)52-40(51-38)28-20-31-32(24-46(35(31)43-22-28)53(49,50)29-12-6-5-7-13-29)27-11-8-10-25(18-27)21-44-36(47)30-14-9-17-45(37(30)48)23-26-15-16-33(41)34(42)19-26/h5-20,22,24H,21,23H2,1-4H3,(H,44,47)
InChIKeyBUTLLOZDNBJEEC-UHFFFAOYSA-N
XLogP5.66
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.61
LogP ≤ 55.66
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-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362604) is N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is CC1(C)OB(c2cnc3c(c2)c(-c2cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c2)cn3S(=O)(=O)c2ccccc2)OC1(C)C.
What is the InChIKey of N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is BUTLLOZDNBJEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35BF2N4O6S/c1-38(2)39(3,4)52-40(51-38)28-20-31-32(24-46(35(31)43-22-28)53(49,50)29-12-6-5-7-13-29)27-11-8-10-25(18-27)21-44-36(47)30-14-9-17-45(37(30)48)23-26-15-16-33(41)34(42)19-26/h5-20,22,24H,21,23H2,1-4H3,(H,44,47).
What are the key properties of N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 736.61 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).