4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C20H19N3O3 — CID 111471557

IUPAC4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCCC(O)c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-14-18(16(13-21)20(26-14)23-11-5-6-12-23)19(25)22-10-9-17(24)15-7-3-2-4-8-15/h2-8,11-12,17,24H,9-10H2,1H3,(H,22,25)
InChIKeyPGYLLCZUDNXQDC-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.10
Rot. Bonds6

About 4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 111471557) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID111471557
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCCC(O)c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-14-18(16(13-21)20(26-14)23-11-5-6-12-23)19(25)22-10-9-17(24)15-7-3-2-4-8-15/h2-8,11-12,17,24H,9-10H2,1H3,(H,22,25)
InChIKeyPGYLLCZUDNXQDC-UHFFFAOYSA-N
XLogP3.10
TPSA91.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
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-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 111697297
4-cyano-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46438175
4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 86983100
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782835
4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 111477897
4-cyano-2-methyl-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 94801186
4-cyano-2-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 94801185
4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 111697783
4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 87027951
4-cyano-2-methyl-N-[4-(methylcarbamoylamino)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 86918012
4-cyano-2-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)-5-pyrrol-1-ylfuran-3-carboxamide
CID 75526314

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 111471557) is 4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCC(O)c1ccccc1.
What is the InChIKey of 4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is PGYLLCZUDNXQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-18(16(13-21)20(26-14)23-11-5-6-12-23)19(25)22-10-9-17(24)15-7-3-2-4-8-15/h2-8,11-12,17,24H,9-10H2,1H3,(H,22,25).
What are the key properties of 4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 111471557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).