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

C13H8ClF3N4O — CID 4312589

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide
SMILESN#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H8ClF3N4O/c14-9-6-8(13(15,16)17)7-20-11(9)21-5-1-2-10(21)12(22)19-4-3-18/h1-2,5-7H,4H2,(H,19,22)
InChIKeyKZWZDWVSUFSTSE-UHFFFAOYSA-N
MW328.68 g/mol
LogP2.80
Rot. Bonds3

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

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide (PubChem CID 4312589) has the molecular formula C13H8ClF3N4O and a molecular weight of 328.68 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide
PubChem CID4312589
Molecular FormulaC13H8ClF3N4O
Molecular Weight328.68 g/mol
Exact Mass328.03
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide
SMILESN#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H8ClF3N4O/c14-9-6-8(13(15,16)17)7-20-11(9)21-5-1-2-10(21)12(22)19-4-3-18/h1-2,5-7H,4H2,(H,19,22)
InChIKeyKZWZDWVSUFSTSE-UHFFFAOYSA-N
XLogP2.80
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.68
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide (CID 4312589) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide is N#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide?
The InChIKey is KZWZDWVSUFSTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4O/c14-9-6-8(13(15,16)17)7-20-11(9)21-5-1-2-10(21)12(22)19-4-3-18/h1-2,5-7H,4H2,(H,19,22).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide has a molecular weight of 328.68 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyanomethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 4312589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).