5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde

C18H14F3N3O2 — CID 170082549

IUPAC5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde
SMILES[H]/N=C(/c1cnc(C=O)cc1NCC(F)(F)F)c1c(C)oc2ccccc12
InChIInChI=1S/C18H14F3N3O2/c1-10-16(12-4-2-3-5-15(12)26-10)17(22)13-7-23-11(8-25)6-14(13)24-9-18(19,20)21/h2-8,22H,9H2,1H3,(H,23,24)/b22-17-
InChIKeyDDIIPNQPCHJQAG-XLNRJJMWSA-N
MW361.32 g/mol
LogP4.34
Rot. Bonds5

About 5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde

5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde (PubChem CID 170082549) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde
PubChem CID170082549
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde
SMILES[H]/N=C(/c1cnc(C=O)cc1NCC(F)(F)F)c1c(C)oc2ccccc12
InChIInChI=1S/C18H14F3N3O2/c1-10-16(12-4-2-3-5-15(12)26-10)17(22)13-7-23-11(8-25)6-14(13)24-9-18(19,20)21/h2-8,22H,9H2,1H3,(H,23,24)/b22-17-
InChIKeyDDIIPNQPCHJQAG-XLNRJJMWSA-N
XLogP4.34
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde?
The IUPAC name of 5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde (CID 170082549) is 5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde.
What is the SMILES notation for 5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde?
The canonical SMILES for 5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde is [H]/N=C(/c1cnc(C=O)cc1NCC(F)(F)F)c1c(C)oc2ccccc12.
What is the InChIKey of 5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde?
The InChIKey is DDIIPNQPCHJQAG-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-10-16(12-4-2-3-5-15(12)26-10)17(22)13-7-23-11(8-25)6-14(13)24-9-18(19,20)21/h2-8,22H,9H2,1H3,(H,23,24)/b22-17-.
What are the key properties of 5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde?
5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde has a molecular weight of 361.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1-benzofuran-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)pyridine-2-carbaldehyde is sourced from PubChem (CID 170082549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).