2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate

C15H17F3N4O3 — CID 67339490

IUPAC2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate
SMILESNC(=O)c1cccc2cn(C3CCC[NH2+]C3)nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H16N4O.C2HF3O2/c14-13(18)11-5-1-3-9-8-17(16-12(9)11)10-4-2-6-15-7-10;3-2(4,5)1(6)7/h1,3,5,8,10,15H,2,4,6-7H2,(H2,14,18);(H,6,7)
InChIKeyJQKMNDQEIYQUJU-UHFFFAOYSA-N
MW358.32 g/mol
LogP-0.67
Rot. Bonds2

About 2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate

2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate (PubChem CID 67339490) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate
PubChem CID67339490
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate
SMILESNC(=O)c1cccc2cn(C3CCC[NH2+]C3)nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H16N4O.C2HF3O2/c14-13(18)11-5-1-3-9-8-17(16-12(9)11)10-4-2-6-15-7-10;3-2(4,5)1(6)7/h1,3,5,8,10,15H,2,4,6-7H2,(H2,14,18);(H,6,7)
InChIKeyJQKMNDQEIYQUJU-UHFFFAOYSA-N
XLogP-0.67
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate (CID 67339490) is 2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate is NC(=O)c1cccc2cn(C3CCC[NH2+]C3)nc12.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is JQKMNDQEIYQUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O.C2HF3O2/c14-13(18)11-5-1-3-9-8-17(16-12(9)11)10-4-2-6-15-7-10;3-2(4,5)1(6)7/h1,3,5,8,10,15H,2,4,6-7H2,(H2,14,18);(H,6,7).
What are the key properties of 2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate?
2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 358.32 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-3-ylindazole-7-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67339490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).