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

C19H16FN3O3 — CID 38536284

IUPAC4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c1-12-17(15(10-21)19(26-12)23-8-2-3-9-23)18(25)22-11-16(24)13-4-6-14(20)7-5-13/h2-9,16,24H,11H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyRUDWNKLWNZUMQV-MRXNPFEDSA-N
MW353.35 g/mol
LogP2.85
Rot. Bonds5

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

4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 38536284) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID38536284
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c1-12-17(15(10-21)19(26-12)23-8-2-3-9-23)18(25)22-11-16(24)13-4-6-14(20)7-5-13/h2-9,16,24H,11H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyRUDWNKLWNZUMQV-MRXNPFEDSA-N
XLogP2.85
TPSA91.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.85
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-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 111471557
4-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46474432
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
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4-cyano-N-(4-fluoro-2-methoxyphenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 33283988
4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 111477897
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46398876
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 25390522
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-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 86983100
4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 47016899

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 38536284) is 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is RUDWNKLWNZUMQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-12-17(15(10-21)19(26-12)23-8-2-3-9-23)18(25)22-11-16(24)13-4-6-14(20)7-5-13/h2-9,16,24H,11H2,1H3,(H,22,25)/t16-/m1/s1.
What are the key properties of 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 353.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 38536284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).