6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid

C17H11F3N2O4 — CID 144770868

IUPAC6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid
SMILESO=CNCc1cc2cc(-c3ccc(C(=O)O)cn3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C17H11F3N2O4/c18-17(19,20)13-5-10(14-2-1-9(6-22-14)16(24)25)3-11-4-12(7-21-8-23)26-15(11)13/h1-6,8H,7H2,(H,21,23)(H,24,25)
InChIKeyYBFFACGRAAFLOG-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.46
Rot. Bonds5

About 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid

6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid (PubChem CID 144770868) has the molecular formula C17H11F3N2O4 and a molecular weight of 364.28 g/mol. Its IUPAC name is 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid
PubChem CID144770868
Molecular FormulaC17H11F3N2O4
Molecular Weight364.28 g/mol
Exact Mass364.07
IUPAC Name6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid
SMILESO=CNCc1cc2cc(-c3ccc(C(=O)O)cn3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C17H11F3N2O4/c18-17(19,20)13-5-10(14-2-1-9(6-22-14)16(24)25)3-11-4-12(7-21-8-23)26-15(11)13/h1-6,8H,7H2,(H,21,23)(H,24,25)
InChIKeyYBFFACGRAAFLOG-UHFFFAOYSA-N
XLogP3.46
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 144770659
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764130
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764350
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane
CID 144770591
N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide
CID 144770744
3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide
CID 139452052
6-[2-(aminomethyl)-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid
CID 139451998
[6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 144770735
(2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide
CID 123394141
6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 149284739
(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde
CID 144770725
4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol
CID 144770671

Frequently Asked Questions

What is the IUPAC name of 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid (CID 144770868) is 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid is O=CNCc1cc2cc(-c3ccc(C(=O)O)cn3)cc(C(F)(F)F)c2o1.
What is the InChIKey of 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid?
The InChIKey is YBFFACGRAAFLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O4/c18-17(19,20)13-5-10(14-2-1-9(6-22-14)16(24)25)3-11-4-12(7-21-8-23)26-15(11)13/h1-6,8H,7H2,(H,21,23)(H,24,25).
What are the key properties of 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid?
6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid has a molecular weight of 364.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 144770868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).