(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide

C16H14FN3O — CID 787855

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(C)[nH]1
InChIInChI=1S/C16H14FN3O/c1-10-7-12(11(2)19-10)8-13(9-18)16(21)20-15-6-4-3-5-14(15)17/h3-8,19H,1-2H3,(H,20,21)/b13-8+
InChIKeyLBGROOQYAQOVFL-MDWZMJQESA-N
MW283.31 g/mol
LogP3.32
Rot. Bonds3

About (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 787855) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide
PubChem CID787855
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(C)[nH]1
InChIInChI=1S/C16H14FN3O/c1-10-7-12(11(2)19-10)8-13(9-18)16(21)20-15-6-4-3-5-14(15)17/h3-8,19H,1-2H3,(H,20,21)/b13-8+
InChIKeyLBGROOQYAQOVFL-MDWZMJQESA-N
XLogP3.32
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 90644883
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-fluoro-1H-indol-2-one
CID 10753550
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]propanamide
CID 16037462
2-Cyano-N-cyclopropyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)-acrylamide
CID 787843
2-Cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)-acrylamide
CID 787868
N-benzyl-2-cyano-3-(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)prop-2-enamide
CID 2437267
(E)-2-cyano-N-(2-fluorophenyl)-3-(1H-pyrrol-2-yl)acrylamide
CID 24818453
(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-fluoro-1H-indol-2-one
CID 44333729
(2E)-3-(2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 5767300
(2E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 24818450
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)acrylamide
CID 24818454
(E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide
CID 809569

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide (CID 787855) is (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(C)[nH]1.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is LBGROOQYAQOVFL-MDWZMJQESA-N. The full InChI is InChI=1S/C16H14FN3O/c1-10-7-12(11(2)19-10)8-13(9-18)16(21)20-15-6-4-3-5-14(15)17/h3-8,19H,1-2H3,(H,20,21)/b13-8+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 283.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 787855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).