N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid

C23H28BrN5O7S — CID 70696859

IUPACN-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H22BrN5OS.C4H6O6/c1-2-25-7-5-12(6-8-25)10-16(26)21-18-13-11-14(20)17(15-4-3-9-27-15)22-19(13)24-23-18;5-1(3(7)8)2(6)4(9)10/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,26);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyIZHQZRNVMNTCAO-UHFFFAOYSA-N
MW598.48 g/mol
LogP2.39
Rot. Bonds8

About N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid

N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 70696859) has the molecular formula C23H28BrN5O7S and a molecular weight of 598.48 g/mol. Its IUPAC name is N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid
PubChem CID70696859
Molecular FormulaC23H28BrN5O7S
Molecular Weight598.48 g/mol
Exact Mass597.09
IUPAC NameN-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H22BrN5OS.C4H6O6/c1-2-25-7-5-12(6-8-25)10-16(26)21-18-13-11-14(20)17(15-4-3-9-27-15)22-19(13)24-23-18;5-1(3(7)8)2(6)4(9)10/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,26);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyIZHQZRNVMNTCAO-UHFFFAOYSA-N
XLogP2.39
TPSA188.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.48
LogP ≤ 52.39
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-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid (CID 70696859) is N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid is CCN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is IZHQZRNVMNTCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5OS.C4H6O6/c1-2-25-7-5-12(6-8-25)10-16(26)21-18-13-11-14(20)17(15-4-3-9-27-15)22-19(13)24-23-18;5-1(3(7)8)2(6)4(9)10/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,26);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid?
N-(5-bromo-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 598.48 g/mol, XLogP of 2.39, 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-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(1-ethylpiperidin-4-yl)acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 70696859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).