(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

C26H29N5O2 — CID 40820136

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccc(Cn3cccn3)cc2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H29N5O2/c1-19-13-23(20(2)31(19)18-25-5-3-12-33-25)14-24(15-27)26(32)28-16-21-6-8-22(9-7-21)17-30-11-4-10-29-30/h4,6-11,13-14,25H,3,5,12,16-18H2,1-2H3,(H,28,32)/b24-14+/t25-/m0/s1
InChIKeyHHFKAWHPAPFCKA-BZNKKWMXSA-N
MW443.55 g/mol
LogP3.75
Rot. Bonds8

About (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 40820136) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID40820136
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccc(Cn3cccn3)cc2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H29N5O2/c1-19-13-23(20(2)31(19)18-25-5-3-12-33-25)14-24(15-27)26(32)28-16-21-6-8-22(9-7-21)17-30-11-4-10-29-30/h4,6-11,13-14,25H,3,5,12,16-18H2,1-2H3,(H,28,32)/b24-14+/t25-/m0/s1
InChIKeyHHFKAWHPAPFCKA-BZNKKWMXSA-N
XLogP3.75
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.75
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-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78773977
2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 78778845
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 8743569
(E)-2-cyano-N-cyclohexyl-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78774529
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 2416311
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 8762695
(E)-N-(4-acetylphenyl)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
CID 8712796
4-[[(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoyl]amino]benzamide
CID 8884799
(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[1-(oxolan-2-yl)ethyl]prop-2-enamide
CID 75362510
(E)-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 94313103
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
CID 8700940
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 98819277

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 40820136) is (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2ccc(Cn3cccn3)cc2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is HHFKAWHPAPFCKA-BZNKKWMXSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-19-13-23(20(2)31(19)18-25-5-3-12-33-25)14-24(15-27)26(32)28-16-21-6-8-22(9-7-21)17-30-11-4-10-29-30/h4,6-11,13-14,25H,3,5,12,16-18H2,1-2H3,(H,28,32)/b24-14+/t25-/m0/s1.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 443.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 40820136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).