(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide

C22H18FN3O — CID 1351293

IUPAC(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H18FN3O/c1-15-12-17(16(2)26(15)21-6-4-3-5-7-21)13-18(14-24)22(27)25-20-10-8-19(23)9-11-20/h3-13H,1-2H3,(H,25,27)/b18-13-
InChIKeySDUKSMYJVSPXKM-AQTBWJFISA-N
MW359.40 g/mol
LogP4.78
Rot. Bonds4

About (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide

(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 1351293) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
PubChem CID1351293
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H18FN3O/c1-15-12-17(16(2)26(15)21-6-4-3-5-7-21)13-18(14-24)22(27)25-20-10-8-19(23)9-11-20/h3-13H,1-2H3,(H,25,27)/b18-13-
InChIKeySDUKSMYJVSPXKM-AQTBWJFISA-N
XLogP4.78
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(2,5-dimethylpyrrol-1-yl)-N-phenylbenzamide
CID 947451
(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 787855
4-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(2-ethylphenyl)benzamide
CID 748196
6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 90644883
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]-2-methylpropanamide
CID 16037461
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]propanamide
CID 16037462
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]butanamide
CID 16037463
N-(4-(5-Cyano-1-methyl-1H-pyrrol-2-yl)phenyl)acetamide
CID 16037464
(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 875562
2-cyano-3-[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]-N-phenylacrylamide
CID 875563
2,5-dimethyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide
CID 2368804
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)-3-pyrrolecarboxamide
CID 2423054

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide (CID 1351293) is (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is SDUKSMYJVSPXKM-AQTBWJFISA-N. The full InChI is InChI=1S/C22H18FN3O/c1-15-12-17(16(2)26(15)21-6-4-3-5-7-21)13-18(14-24)22(27)25-20-10-8-19(23)9-11-20/h3-13H,1-2H3,(H,25,27)/b18-13-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 359.40 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 1351293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).