1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C26H26BrN5O8 — CID 172873265

IUPAC1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H20BrN5O2.C4H6O6/c23-17-11-16-20(24-19(17)18-7-4-10-30-18)26-27-21(16)25-22(29)15-8-9-28(13-15)12-14-5-2-1-3-6-14;5-1(3(7)8)2(6)4(9)10/h1-7,10-11,15H,8-9,12-13H2,(H2,24,25,26,27,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyJXNFLAXBACKQOA-LREBCSMRSA-N
MW616.43 g/mol
LogP2.32
Rot. Bonds8

About 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 172873265) has the molecular formula C26H26BrN5O8 and a molecular weight of 616.43 g/mol. Its IUPAC name is 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID172873265
Molecular FormulaC26H26BrN5O8
Molecular Weight616.43 g/mol
Exact Mass615.10
IUPAC Name1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H20BrN5O2.C4H6O6/c23-17-11-16-20(24-19(17)18-7-4-10-30-18)26-27-21(16)25-22(29)15-8-9-28(13-15)12-14-5-2-1-3-6-14;5-1(3(7)8)2(6)4(9)10/h1-7,10-11,15H,8-9,12-13H2,(H2,24,25,26,27,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyJXNFLAXBACKQOA-LREBCSMRSA-N
XLogP2.32
TPSA202.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.43
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 172873265) is 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is JXNFLAXBACKQOA-LREBCSMRSA-N. The full InChI is InChI=1S/C22H20BrN5O2.C4H6O6/c23-17-11-16-20(24-19(17)18-7-4-10-30-18)26-27-21(16)25-22(29)15-8-9-28(13-15)12-14-5-2-1-3-6-14;5-1(3(7)8)2(6)4(9)10/h1-7,10-11,15H,8-9,12-13H2,(H2,24,25,26,27,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 616.43 g/mol, XLogP of 2.32, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 172873265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).