N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid

C16H19BrN4O4 — CID 135589797

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid
SMILESO=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(Br)c(O)c12.O=CO
InChIInChI=1S/C15H17BrN4O2.CH2O2/c16-9-1-2-10-12(14(9)21)13(19-18-10)15(22)17-11-7-20-5-3-8(11)4-6-20;2-1-3/h1-2,8,11,21H,3-7H2,(H,17,22)(H,18,19);1H,(H,2,3)/t11-;/m0./s1
InChIKeyFXNLALWGHYZIQX-MERQFXBCSA-N
MW411.26 g/mol
LogP1.56
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid (PubChem CID 135589797) has the molecular formula C16H19BrN4O4 and a molecular weight of 411.26 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid
PubChem CID135589797
Molecular FormulaC16H19BrN4O4
Molecular Weight411.26 g/mol
Exact Mass410.06
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid
SMILESO=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(Br)c(O)c12.O=CO
InChIInChI=1S/C15H17BrN4O2.CH2O2/c16-9-1-2-10-12(14(9)21)13(19-18-10)15(22)17-11-7-20-5-3-8(11)4-6-20;2-1-3/h1-2,8,11,21H,3-7H2,(H,17,22)(H,18,19);1H,(H,2,3)/t11-;/m0./s1
InChIKeyFXNLALWGHYZIQX-MERQFXBCSA-N
XLogP1.56
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 51.56
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-(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]-5,7-dibromo-4-hydroxy-2H-indazole-3-carboxamide;formic acid
CID 135589796
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-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxyamino)-1H-indazole-3-carboxamide
CID 91108211
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-1H-indazole-3-carboxamide
CID 11544830
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide
CID 58578040
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 16659708
[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-oxidoazanium
CID 59293315
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide
CID 73069346
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid
CID 159185497
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid
CID 159353619

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid (CID 135589797) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid is O=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(Br)c(O)c12.O=CO.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid?
The InChIKey is FXNLALWGHYZIQX-MERQFXBCSA-N. The full InChI is InChI=1S/C15H17BrN4O2.CH2O2/c16-9-1-2-10-12(14(9)21)13(19-18-10)15(22)17-11-7-20-5-3-8(11)4-6-20;2-1-3/h1-2,8,11,21H,3-7H2,(H,17,22)(H,18,19);1H,(H,2,3)/t11-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid has a molecular weight of 411.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid is sourced from PubChem (CID 135589797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).