N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C19H19FN4O2 — CID 71943384

IUPACN-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)NC(C)C(N)=O)c(C)n1-c1ccccc1F
InChIInChI=1S/C19H19FN4O2/c1-11-8-14(9-15(10-21)19(26)23-12(2)18(22)25)13(3)24(11)17-7-5-4-6-16(17)20/h4-9,12H,1-3H3,(H2,22,25)(H,23,26)
InChIKeyVLASLBJZRJGSDF-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.13
Rot. Bonds5

About N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 71943384) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID71943384
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)NC(C)C(N)=O)c(C)n1-c1ccccc1F
InChIInChI=1S/C19H19FN4O2/c1-11-8-14(9-15(10-21)19(26)23-12(2)18(22)25)13(3)24(11)17-7-5-4-6-16(17)20/h4-9,12H,1-3H3,(H2,22,25)(H,23,26)
InChIKeyVLASLBJZRJGSDF-UHFFFAOYSA-N
XLogP2.13
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3871464
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1405179
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
(Z)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 22778769
(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 6042169
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911926
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912255
2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 2890948

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 71943384) is N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is Cc1cc(C=C(C#N)C(=O)NC(C)C(N)=O)c(C)n1-c1ccccc1F.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is VLASLBJZRJGSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-11-8-14(9-15(10-21)19(26)23-12(2)18(22)25)13(3)24(11)17-7-5-4-6-16(17)20/h4-9,12H,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 354.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 71943384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).