3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide

C15H13F2N3O2 — CID 3902580

IUPAC3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
SMILESCOCCNC(=O)c1c(C#N)ccn1-c1cc(F)ccc1F
InChIInChI=1S/C15H13F2N3O2/c1-22-7-5-19-15(21)14-10(9-18)4-6-20(14)13-8-11(16)2-3-12(13)17/h2-4,6,8H,5,7H2,1H3,(H,19,21)
InChIKeyCXENNFNQVFLBST-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.00
Rot. Bonds5

About 3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide

3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide (PubChem CID 3902580) has the molecular formula C15H13F2N3O2 and a molecular weight of 305.28 g/mol. Its IUPAC name is 3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
PubChem CID3902580
Molecular FormulaC15H13F2N3O2
Molecular Weight305.28 g/mol
Exact Mass305.10
IUPAC Name3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
SMILESCOCCNC(=O)c1c(C#N)ccn1-c1cc(F)ccc1F
InChIInChI=1S/C15H13F2N3O2/c1-22-7-5-19-15(21)14-10(9-18)4-6-20(14)13-8-11(16)2-3-12(13)17/h2-4,6,8H,5,7H2,1H3,(H,19,21)
InChIKeyCXENNFNQVFLBST-UHFFFAOYSA-N
XLogP2.00
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-1-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 24715175
3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 42748453
2-[4-(2-cyano-4-fluorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 71871275
3-cyano-N-(furan-2-ylmethyl)-1-(2-methoxyphenyl)pyrrole-2-carboxamide
CID 42748442
2-[[3-cyano-1-(2-ethylphenyl)pyrrole-2-carbonyl]amino]ethyl-dimethylazanium
CID 7124123
1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 5104581
3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide
CID 5145646
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid
CID 42782225
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide
CID 42748353

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide?
The IUPAC name of 3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide (CID 3902580) is 3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide is COCCNC(=O)c1c(C#N)ccn1-c1cc(F)ccc1F.
What is the InChIKey of 3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide?
The InChIKey is CXENNFNQVFLBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O2/c1-22-7-5-19-15(21)14-10(9-18)4-6-20(14)13-8-11(16)2-3-12(13)17/h2-4,6,8H,5,7H2,1H3,(H,19,21).
What are the key properties of 3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide?
3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide has a molecular weight of 305.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 3902580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).