2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide

C14H8F3N3O — CID 2800618

IUPAC2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc[nH]1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H8F3N3O/c15-10-3-4-11(13(17)12(10)16)20-14(21)8(7-18)6-9-2-1-5-19-9/h1-6,19H,(H,20,21)
InChIKeyQLYXSTHYWALFCD-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.98
Rot. Bonds3

About 2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide

2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide (PubChem CID 2800618) has the molecular formula C14H8F3N3O and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
PubChem CID2800618
Molecular FormulaC14H8F3N3O
Molecular Weight291.23 g/mol
Exact Mass291.06
IUPAC Name2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc[nH]1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H8F3N3O/c15-10-3-4-11(13(17)12(10)16)20-14(21)8(7-18)6-9-2-1-5-19-9/h1-6,19H,(H,20,21)
InChIKeyQLYXSTHYWALFCD-UHFFFAOYSA-N
XLogP2.98
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide (CID 2800618) is 2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide is N#CC(=Cc1ccc[nH]1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The InChIKey is QLYXSTHYWALFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O/c15-10-3-4-11(13(17)12(10)16)20-14(21)8(7-18)6-9-2-1-5-19-9/h1-6,19H,(H,20,21).
What are the key properties of 2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide has a molecular weight of 291.23 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide is sourced from PubChem (CID 2800618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).