1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide

C14H12ClF3N4O — CID 3251141

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N4O/c1-21(2)8-20-13(23)11-4-3-5-22(11)12-10(15)6-9(7-19-12)14(16,17)18/h3-8H,1-2H3/b20-8+
InChIKeyXOMXENCVTSTXAD-DNTJNYDQSA-N
MW344.72 g/mol
LogP3.27
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide (PubChem CID 3251141) has the molecular formula C14H12ClF3N4O and a molecular weight of 344.72 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide
PubChem CID3251141
Molecular FormulaC14H12ClF3N4O
Molecular Weight344.72 g/mol
Exact Mass344.07
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N4O/c1-21(2)8-20-13(23)11-4-3-5-22(11)12-10(15)6-9(7-19-12)14(16,17)18/h3-8H,1-2H3/b20-8+
InChIKeyXOMXENCVTSTXAD-DNTJNYDQSA-N
XLogP3.27
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide 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 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide (CID 3251141) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide is CN(C)/C=N/C(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide?
The InChIKey is XOMXENCVTSTXAD-DNTJNYDQSA-N. The full InChI is InChI=1S/C14H12ClF3N4O/c1-21(2)8-20-13(23)11-4-3-5-22(11)12-10(15)6-9(7-19-12)14(16,17)18/h3-8H,1-2H3/b20-8+.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide has a molecular weight of 344.72 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(dimethylaminomethylidene)pyrrole-2-carboxamide is sourced from PubChem (CID 3251141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).