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

C17H19F3N4O4 — CID 11538583

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid
SMILESO=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(OC(F)(F)F)cc12.O=CO
InChIInChI=1S/C16H17F3N4O2.CH2O2/c17-16(18,19)25-10-1-2-12-11(7-10)14(22-21-12)15(24)20-13-8-23-5-3-9(13)4-6-23;2-1-3/h1-2,7,9,13H,3-6,8H2,(H,20,24)(H,21,22);1H,(H,2,3)/t13-;/m0./s1
InChIKeyKLBHAVIUKNHCKK-ZOWNYOTGSA-N
MW400.36 g/mol
LogP1.99
Rot. Bonds3

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid (PubChem CID 11538583) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid
PubChem CID11538583
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid
SMILESO=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(OC(F)(F)F)cc12.O=CO
InChIInChI=1S/C16H17F3N4O2.CH2O2/c17-16(18,19)25-10-1-2-12-11(7-10)14(22-21-12)15(24)20-13-8-23-5-3-9(13)4-6-23;2-1-3/h1-2,7,9,13H,3-6,8H2,(H,20,24)(H,21,22);1H,(H,2,3)/t13-;/m0./s1
InChIKeyKLBHAVIUKNHCKK-ZOWNYOTGSA-N
XLogP1.99
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid (CID 11538583) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid is O=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(OC(F)(F)F)cc12.O=CO.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid?
The InChIKey is KLBHAVIUKNHCKK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H17F3N4O2.CH2O2/c17-16(18,19)25-10-1-2-12-11(7-10)14(22-21-12)15(24)20-13-8-23-5-3-9(13)4-6-23;2-1-3/h1-2,7,9,13H,3-6,8H2,(H,20,24)(H,21,22);1H,(H,2,3)/t13-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid has a molecular weight of 400.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 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-(trifluoromethoxy)-1H-indazole-3-carboxamide;formic acid is sourced from PubChem (CID 11538583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).