6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine

C25H21F3N4O3S — CID 145107119

IUPAC6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine
SMILESC/C=C/c1ccc(N)nc1.O=CNCc1cc2cc(-c3ccc(C(=O)O)cn3)cc(C(F)(F)F)c2s1
InChIInChI=1S/C17H11F3N2O3S.C8H10N2/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;1-2-3-7-4-5-8(9)10-6-7/h1-6,8H,7H2,(H,21,23)(H,24,25);2-6H,1H3,(H2,9,10)/b;3-2+
InChIKeyTXINNNLHQKZZLD-ZPYUXNTASA-N
MW514.53 g/mol
LogP5.62
Rot. Bonds6

About 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine

6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine (PubChem CID 145107119) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine
PubChem CID145107119
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC Name6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine
SMILESC/C=C/c1ccc(N)nc1.O=CNCc1cc2cc(-c3ccc(C(=O)O)cn3)cc(C(F)(F)F)c2s1
InChIInChI=1S/C17H11F3N2O3S.C8H10N2/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;1-2-3-7-4-5-8(9)10-6-7/h1-6,8H,7H2,(H,21,23)(H,24,25);2-6H,1H3,(H2,9,10)/b;3-2+
InChIKeyTXINNNLHQKZZLD-ZPYUXNTASA-N
XLogP5.62
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine?
The IUPAC name of 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine (CID 145107119) is 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine.
What is the SMILES notation for 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine?
The canonical SMILES for 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine is C/C=C/c1ccc(N)nc1.O=CNCc1cc2cc(-c3ccc(C(=O)O)cn3)cc(C(F)(F)F)c2s1.
What is the InChIKey of 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine?
The InChIKey is TXINNNLHQKZZLD-ZPYUXNTASA-N. The full InChI is InChI=1S/C17H11F3N2O3S.C8H10N2/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;1-2-3-7-4-5-8(9)10-6-7/h1-6,8H,7H2,(H,21,23)(H,24,25);2-6H,1H3,(H2,9,10)/b;3-2+.
What are the key properties of 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine?
6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine has a molecular weight of 514.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine is sourced from PubChem (CID 145107119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).