2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

C18H13ClF6N4O5 — CID 159299695

IUPAC2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESNc1ncc(C(F)(F)F)cc1C(=O)O.O=C(O)c1cc(C(F)(F)F)cn2ccnc12.O=CCCl
InChIInChI=1S/C9H5F3N2O2.C7H5F3N2O2.C2H3ClO/c10-9(11,12)5-3-6(8(15)16)7-13-1-2-14(7)4-5;8-7(9,10)3-1-4(6(13)14)5(11)12-2-3;3-1-2-4/h1-4H,(H,15,16);1-2H,(H2,11,12)(H,13,14);2H,1H2
InChIKeyLBECMMBAFMGVNG-UHFFFAOYSA-N
MW514.77 g/mol
LogP3.86
Rot. Bonds3

About 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 159299695) has the molecular formula C18H13ClF6N4O5 and a molecular weight of 514.77 g/mol. Its IUPAC name is 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
PubChem CID159299695
Molecular FormulaC18H13ClF6N4O5
Molecular Weight514.77 g/mol
Exact Mass514.05
IUPAC Name2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESNc1ncc(C(F)(F)F)cc1C(=O)O.O=C(O)c1cc(C(F)(F)F)cn2ccnc12.O=CCCl
InChIInChI=1S/C9H5F3N2O2.C7H5F3N2O2.C2H3ClO/c10-9(11,12)5-3-6(8(15)16)7-13-1-2-14(7)4-5;8-7(9,10)3-1-4(6(13)14)5(11)12-2-3;3-1-2-4/h1-4H,(H,15,16);1-2H,(H2,11,12)(H,13,14);2H,1H2
InChIKeyLBECMMBAFMGVNG-UHFFFAOYSA-N
XLogP3.86
TPSA147.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.77
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
The IUPAC name of 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid (CID 159299695) is 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
The canonical SMILES for 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid is Nc1ncc(C(F)(F)F)cc1C(=O)O.O=C(O)c1cc(C(F)(F)F)cn2ccnc12.O=CCCl.
What is the InChIKey of 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
The InChIKey is LBECMMBAFMGVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2.C7H5F3N2O2.C2H3ClO/c10-9(11,12)5-3-6(8(15)16)7-13-1-2-14(7)4-5;8-7(9,10)3-1-4(6(13)14)5(11)12-2-3;3-1-2-4/h1-4H,(H,15,16);1-2H,(H2,11,12)(H,13,14);2H,1H2.
What are the key properties of 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 514.77 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloroacetaldehyde;6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 159299695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).