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

C26H26BrN5O8 — CID 44536188

IUPACN-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)c1ccc(CN2CCCC2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H20BrN5O2.C4H6O6/c23-17-12-16-20(24-19(17)18-4-3-11-30-18)26-27-21(16)25-22(29)15-7-5-14(6-8-15)13-28-9-1-2-10-28;5-1(3(7)8)2(6)4(9)10/h3-8,11-12H,1-2,9-10,13H2,(H2,24,25,26,27,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyWKONTHKYRGHQEU-LREBCSMRSA-N
MW616.43 g/mol
LogP2.71
Rot. Bonds8

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

N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44536188) has the molecular formula C26H26BrN5O8 and a molecular weight of 616.43 g/mol. Its IUPAC name is N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID44536188
Molecular FormulaC26H26BrN5O8
Molecular Weight616.43 g/mol
Exact Mass615.10
IUPAC NameN-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)c1ccc(CN2CCCC2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H20BrN5O2.C4H6O6/c23-17-12-16-20(24-19(17)18-4-3-11-30-18)26-27-21(16)25-22(29)15-7-5-14(6-8-15)13-28-9-1-2-10-28;5-1(3(7)8)2(6)4(9)10/h3-8,11-12H,1-2,9-10,13H2,(H2,24,25,26,27,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyWKONTHKYRGHQEU-LREBCSMRSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44536188) is N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid is O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)c1ccc(CN2CCCC2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is WKONTHKYRGHQEU-LREBCSMRSA-N. The full InChI is InChI=1S/C22H20BrN5O2.C4H6O6/c23-17-12-16-20(24-19(17)18-4-3-11-30-18)26-27-21(16)25-22(29)15-7-5-14(6-8-15)13-28-9-1-2-10-28;5-1(3(7)8)2(6)4(9)10/h3-8,11-12H,1-2,9-10,13H2,(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 N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 616.43 g/mol, XLogP of 2.71, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44536188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).