N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid

C16H18Br2N4O4 — CID 135589796

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1[nH]nc2c(Br)cc(Br)c(O)c12.O=CO
InChIInChI=1S/C15H16Br2N4O2.CH2O2/c16-8-5-9(17)14(22)11-12(8)19-20-13(11)15(23)18-10-6-21-3-1-7(10)2-4-21;2-1-3/h5,7,10,22H,1-4,6H2,(H,18,23)(H,19,20);1H,(H,2,3)/t10-;/m1./s1
InChIKeyTZFVQWIIOQYZRJ-HNCPQSOCSA-N
MW490.15 g/mol
LogP2.32
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid (PubChem CID 135589796) has the molecular formula C16H18Br2N4O4 and a molecular weight of 490.15 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid
PubChem CID135589796
Molecular FormulaC16H18Br2N4O4
Molecular Weight490.15 g/mol
Exact Mass487.97
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1[nH]nc2c(Br)cc(Br)c(O)c12.O=CO
InChIInChI=1S/C15H16Br2N4O2.CH2O2/c16-8-5-9(17)14(22)11-12(8)19-20-13(11)15(23)18-10-6-21-3-1-7(10)2-4-21;2-1-3/h5,7,10,22H,1-4,6H2,(H,18,23)(H,19,20);1H,(H,2,3)/t10-;/m1./s1
InChIKeyTZFVQWIIOQYZRJ-HNCPQSOCSA-N
XLogP2.32
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.15
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid
CID 135589797
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-1H-indazole-3-carboxamide
CID 66636210
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1H-indazole-3-carboxamide;hydrobromide
CID 67230292
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid
CID 158382484
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-1H-indazole-3-carboxamide
CID 11544830
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-formylcyclopropene-1-carboxamide
CID 129083381
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid
CID 159426695
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
CID 66464440
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxyamino)-1H-indazole-3-carboxamide
CID 91108211

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid (CID 135589796) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid is O=C(N[C@@H]1CN2CCC1CC2)c1[nH]nc2c(Br)cc(Br)c(O)c12.O=CO.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid?
The InChIKey is TZFVQWIIOQYZRJ-HNCPQSOCSA-N. The full InChI is InChI=1S/C15H16Br2N4O2.CH2O2/c16-8-5-9(17)14(22)11-12(8)19-20-13(11)15(23)18-10-6-21-3-1-7(10)2-4-21;2-1-3/h5,7,10,22H,1-4,6H2,(H,18,23)(H,19,20);1H,(H,2,3)/t10-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid has a molecular weight of 490.15 g/mol, XLogP of 2.32, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid is sourced from PubChem (CID 135589796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).