4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid

C19H16F3N3O5 — CID 142908399

IUPAC4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCc1c(-c2ccc(C(=O)O)cc2)cc(-c2ccco2)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15N3O3.C2HF3O2/c18-9-13-12(10-3-5-11(6-4-10)17(21)22)8-14(20-16(13)19)15-2-1-7-23-15;3-2(4,5)1(6)7/h1-8H,9,18H2,(H2,19,20)(H,21,22);(H,6,7)
InChIKeyVBGLSNIADXJVGL-UHFFFAOYSA-N
MW423.35 g/mol
LogP3.38
Rot. Bonds4

About 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid

4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 142908399) has the molecular formula C19H16F3N3O5 and a molecular weight of 423.35 g/mol. Its IUPAC name is 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID142908399
Molecular FormulaC19H16F3N3O5
Molecular Weight423.35 g/mol
Exact Mass423.10
IUPAC Name4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCc1c(-c2ccc(C(=O)O)cc2)cc(-c2ccco2)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15N3O3.C2HF3O2/c18-9-13-12(10-3-5-11(6-4-10)17(21)22)8-14(20-16(13)19)15-2-1-7-23-15;3-2(4,5)1(6)7/h1-8H,9,18H2,(H2,19,20)(H,21,22);(H,6,7)
InChIKeyVBGLSNIADXJVGL-UHFFFAOYSA-N
XLogP3.38
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-amino-6-(furan-2-yl)-4-methylsulfanylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 162311687
2-amino-4-(furan-2-yl)-6-(8-hydroxynaphthalen-1-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 159001255
2-amino-4-(4-fluorophenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
CID 10446308
3-amino-4-(4-chlorophenyl)-6-(furan-2-yl)thieno[2,3-b]pyridine-2-carbohydrazide
CID 14510431
[2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
CID 67002124
4-(furan-2-yl)pyrimidine-2-carboxylic acid
CID 82404248
4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid
CID 16752177
4-(furan-2-yl)-6-(4-phenylphenyl)pyrimidin-2-amine
CID 75360077
4-(carboxymethyl)-3-(furan-2-yl)benzoic acid
CID 67569971
6-amino-3-(furan-2-yl)pyridine-2-carboxylic acid
CID 53229114
4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methoxy]benzoic acid
CID 43214757
4-[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]benzoic acid
CID 86202893

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 142908399) is 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid is NCc1c(-c2ccc(C(=O)O)cc2)cc(-c2ccco2)nc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VBGLSNIADXJVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3.C2HF3O2/c18-9-13-12(10-3-5-11(6-4-10)17(21)22)8-14(20-16(13)19)15-2-1-7-23-15;3-2(4,5)1(6)7/h1-8H,9,18H2,(H2,19,20)(H,21,22);(H,6,7).
What are the key properties of 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 423.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142908399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).