4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C19H23N3O2 — CID 46539819

IUPAC4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C19H23N3O2/c1-12-7-6-8-16(13(12)2)21-18(23)17-14(3)24-19(15(17)11-20)22-9-4-5-10-22/h4-5,9-10,12-13,16H,6-8H2,1-3H3,(H,21,23)
InChIKeyPZLQTLAOLXXYRX-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.80
Rot. Bonds3

About 4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 46539819) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID46539819
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C19H23N3O2/c1-12-7-6-8-16(13(12)2)21-18(23)17-14(3)24-19(15(17)11-20)22-9-4-5-10-22/h4-5,9-10,12-13,16H,6-8H2,1-3H3,(H,21,23)
InChIKeyPZLQTLAOLXXYRX-UHFFFAOYSA-N
XLogP3.80
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 11933214
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782648
4-cyano-2-methyl-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 35254740
[2-(cyclopentylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782522
4-cyano-2-methyl-N'-[2-(4-methylanilino)acetyl]-5-pyrrol-1-ylfuran-3-carbohydrazide
CID 86915806
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-methylfuran-2-carboxamide
CID 51969450
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782526
4-cyano-N-(4-fluoro-2-methoxyphenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 33283988
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2,6-difluorobenzamide
CID 124811505
3-cyano-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 11920013
4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 111471557
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide
CID 40617423

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 46539819) is 4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC1CCCC(C)C1C.
What is the InChIKey of 4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is PZLQTLAOLXXYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-12-7-6-8-16(13(12)2)21-18(23)17-14(3)24-19(15(17)11-20)22-9-4-5-10-22/h4-5,9-10,12-13,16H,6-8H2,1-3H3,(H,21,23).
What are the key properties of 4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 46539819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).