(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide

C27H28N6O3 — CID 134028158

IUPAC(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide
SMILESCOCC(C)n1c(C)cc(/C=C(\C#N)C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c1C
InChIInChI=1S/C27H28N6O3/c1-18-12-22(20(3)33(18)19(2)17-36-4)14-23(15-28)26(34)29-24-9-7-8-21(13-24)16-32-27(35)31-11-6-5-10-25(31)30-32/h5-14,19H,16-17H2,1-4H3,(H,29,34)/b23-14+
InChIKeySNDXARNTWYLPIA-OEAKJJBVSA-N
MW484.56 g/mol
LogP3.72
Rot. Bonds8

About (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide

(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide (PubChem CID 134028158) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide
PubChem CID134028158
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide
SMILESCOCC(C)n1c(C)cc(/C=C(\C#N)C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c1C
InChIInChI=1S/C27H28N6O3/c1-18-12-22(20(3)33(18)19(2)17-36-4)14-23(15-28)26(34)29-24-9-7-8-21(13-24)16-32-27(35)31-11-6-5-10-25(31)30-32/h5-14,19H,16-17H2,1-4H3,(H,29,34)/b23-14+
InChIKeySNDXARNTWYLPIA-OEAKJJBVSA-N
XLogP3.72
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 55455452
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[4-(2-methylpropanoylamino)phenyl]prop-2-enamide
CID 55456612
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51111278
(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide
CID 134020059
(Z)-2-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 52513751
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]naphthalene-2-carboxamide
CID 42960917
1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea
CID 86943665
N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-phenylmethoxypropanamide
CID 55762938
N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 55505391
(E)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-phenylbut-2-enamide
CID 98864202

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide (CID 134028158) is (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide is COCC(C)n1c(C)cc(/C=C(\C#N)C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c1C.
What is the InChIKey of (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is SNDXARNTWYLPIA-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-18-12-22(20(3)33(18)19(2)17-36-4)14-23(15-28)26(34)29-24-9-7-8-21(13-24)16-32-27(35)31-11-6-5-10-25(31)30-32/h5-14,19H,16-17H2,1-4H3,(H,29,34)/b23-14+.
What are the key properties of (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide?
(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 484.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 134028158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).