(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

C23H32N6O — CID 86935731

IUPAC(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCCc2nncn2C(C)C)c(C)n1C1CCCCC1
InChIInChI=1S/C23H32N6O/c1-16(2)28-15-26-27-22(28)10-11-25-23(30)20(14-24)13-19-12-17(3)29(18(19)4)21-8-6-5-7-9-21/h12-13,15-16,21H,5-11H2,1-4H3,(H,25,30)/b20-13+
InChIKeyOSPSSRUGTDDTLC-DEDYPNTBSA-N
MW408.55 g/mol
LogP4.05
Rot. Bonds7

About (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (PubChem CID 86935731) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
PubChem CID86935731
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCCc2nncn2C(C)C)c(C)n1C1CCCCC1
InChIInChI=1S/C23H32N6O/c1-16(2)28-15-26-27-22(28)10-11-25-23(30)20(14-24)13-19-12-17(3)29(18(19)4)21-8-6-5-7-9-21/h12-13,15-16,21H,5-11H2,1-4H3,(H,25,30)/b20-13+
InChIKeyOSPSSRUGTDDTLC-DEDYPNTBSA-N
XLogP4.05
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 86935700
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methylsulfanylethyl)prop-2-enamide
CID 86975352
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 29098179
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]prop-2-enamide
CID 24672653
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 1350409
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 24672047
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]prop-2-enenitrile
CID 86899018
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 86904203
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2188180
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N'-[2-(2-methoxyphenyl)acetyl]prop-2-enehydrazide
CID 86840349
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24675883

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (CID 86935731) is (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCCc2nncn2C(C)C)c(C)n1C1CCCCC1.
What is the InChIKey of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is OSPSSRUGTDDTLC-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H32N6O/c1-16(2)28-15-26-27-22(28)10-11-25-23(30)20(14-24)13-19-12-17(3)29(18(19)4)21-8-6-5-7-9-21/h12-13,15-16,21H,5-11H2,1-4H3,(H,25,30)/b20-13+.
What are the key properties of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide has a molecular weight of 408.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 86935731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).