4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide

C13H13ClFN3O — CID 104820532

IUPAC4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Cl)cc1C(=O)Nc1cccc(F)n1
InChIInChI=1S/C13H13ClFN3O/c1-2-6-18-8-9(14)7-10(18)13(19)17-12-5-3-4-11(15)16-12/h3-5,7-8H,2,6H2,1H3,(H,16,17,19)
InChIKeyAFSBTKIYQLQXRD-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.34
Rot. Bonds4

About 4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide

4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide (PubChem CID 104820532) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide
PubChem CID104820532
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Cl)cc1C(=O)Nc1cccc(F)n1
InChIInChI=1S/C13H13ClFN3O/c1-2-6-18-8-9(14)7-10(18)13(19)17-12-5-3-4-11(15)16-12/h3-5,7-8H,2,6H2,1H3,(H,16,17,19)
InChIKeyAFSBTKIYQLQXRD-UHFFFAOYSA-N
XLogP3.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide (CID 104820532) is 4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide is CCCn1cc(Cl)cc1C(=O)Nc1cccc(F)n1.
What is the InChIKey of 4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide?
The InChIKey is AFSBTKIYQLQXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-2-6-18-8-9(14)7-10(18)13(19)17-12-5-3-4-11(15)16-12/h3-5,7-8H,2,6H2,1H3,(H,16,17,19).
What are the key properties of 4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide?
4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide has a molecular weight of 281.72 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-fluoro-2-pyridinyl)-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 104820532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).