6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C12H9F3N4O2 — CID 177116721

IUPAC6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILES[H]/N=C/C(=C(\N)C(F)(F)F)c1ccc2cc(C(=O)O)[nH]c2n1
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)9(17)6(4-16)7-2-1-5-3-8(11(20)21)19-10(5)18-7/h1-4,16H,17H2,(H,18,19)(H,20,21)/b9-6+,16-4+
InChIKeyLFJFOJAYRAVCOQ-SVDPZPGRSA-N
MW298.22 g/mol
LogP2.14
Rot. Bonds3

About 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 177116721) has the molecular formula C12H9F3N4O2 and a molecular weight of 298.22 g/mol. Its IUPAC name is 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID177116721
Molecular FormulaC12H9F3N4O2
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC Name6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILES[H]/N=C/C(=C(\N)C(F)(F)F)c1ccc2cc(C(=O)O)[nH]c2n1
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)9(17)6(4-16)7-2-1-5-3-8(11(20)21)19-10(5)18-7/h1-4,16H,17H2,(H,18,19)(H,20,21)/b9-6+,16-4+
InChIKeyLFJFOJAYRAVCOQ-SVDPZPGRSA-N
XLogP2.14
TPSA115.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 16072894
1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 7144623
Pyrrolo[2,3-b]pyridine derivative 4
CID 89899422
Ethyl 1H-pyrrolo(2,3-b)pyridine-2-carboxylate
CID 21868741
6-Chloro-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acid
CID 21976580
7H-Pyrrolo(2,3-d)pyrimidine-6-carboxylic acid
CID 45790058
5-(trifluoromethyl)-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acid
CID 54758843
methyl 1H-pyrrolo(2,3-b)pyridine-2-carboxylate
CID 17390026
9H-Pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
CID 44436486
3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 171513448
6-bromo-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acid
CID 21976664
1H-Pyrrolo(2,3-b)pyridine-6-carboxylic acid
CID 24728889

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 177116721) is 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is [H]/N=C/C(=C(\N)C(F)(F)F)c1ccc2cc(C(=O)O)[nH]c2n1.
What is the InChIKey of 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is LFJFOJAYRAVCOQ-SVDPZPGRSA-N. The full InChI is InChI=1S/C12H9F3N4O2/c13-12(14,15)9(17)6(4-16)7-2-1-5-3-8(11(20)21)19-10(5)18-7/h1-4,16H,17H2,(H,18,19)(H,20,21)/b9-6+,16-4+.
What are the key properties of 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 298.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 177116721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).