4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C21H21FN4O2 — CID 46438175

IUPAC4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C21H21FN4O2/c1-14-19(17(12-23)21(28-14)26-9-4-5-10-26)20(27)24-13-18(25(2)3)15-7-6-8-16(22)11-15/h4-11,18H,13H2,1-3H3,(H,24,27)
InChIKeySJWWYEFZAKISKY-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.42
Rot. Bonds6

About 4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 46438175) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID46438175
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C21H21FN4O2/c1-14-19(17(12-23)21(28-14)26-9-4-5-10-26)20(27)24-13-18(25(2)3)15-7-6-8-16(22)11-15/h4-11,18H,13H2,1-3H3,(H,24,27)
InChIKeySJWWYEFZAKISKY-UHFFFAOYSA-N
XLogP3.42
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 38536284
4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 111471557
4-cyano-2-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 94801185
4-cyano-N-(4-fluoro-2-methoxyphenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 33283988
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylbenzamide
CID 51186635
4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide
CID 31871947
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782835
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87023429
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51186638
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzamide
CID 25480231
3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 112764465

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 46438175) is 4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(c1cccc(F)c1)N(C)C.
What is the InChIKey of 4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is SJWWYEFZAKISKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-19(17(12-23)21(28-14)26-9-4-5-10-26)20(27)24-13-18(25(2)3)15-7-6-8-16(22)11-15/h4-11,18H,13H2,1-3H3,(H,24,27).
What are the key properties of 4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 46438175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).