3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide

C26H23N5O2 — CID 69056911

IUPAC3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)Nc3cccnc3)n(CCOc3ccccc3)c2n1
InChIInChI=1S/C26H23N5O2/c1-18-15-19(2)29-26-25(18)22(16-27)23(10-11-24(32)30-20-7-6-12-28-17-20)31(26)13-14-33-21-8-4-3-5-9-21/h3-12,15,17H,13-14H2,1-2H3,(H,30,32)
InChIKeyKHFCWRGIHWAUBI-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.65
Rot. Bonds7

About 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide

3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide (PubChem CID 69056911) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide
PubChem CID69056911
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)Nc3cccnc3)n(CCOc3ccccc3)c2n1
InChIInChI=1S/C26H23N5O2/c1-18-15-19(2)29-26-25(18)22(16-27)23(10-11-24(32)30-20-7-6-12-28-17-20)31(26)13-14-33-21-8-4-3-5-9-21/h3-12,15,17H,13-14H2,1-2H3,(H,30,32)
InChIKeyKHFCWRGIHWAUBI-UHFFFAOYSA-N
XLogP4.65
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide
CID 69057556
(E)-3-(2-anilinopyrimidin-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 126493187
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-pyridin-3-ylprop-2-enamide
CID 26817365
(E)-3-(2-ethoxypyrimidin-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 110488978
(E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide
CID 69058887
3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
CID 69057600
(E)-3-(2,5-dimethoxyphenyl)-N-pyridin-3-ylprop-2-enamide
CID 26592309
N-(2-methyl-4-pyridinyl)-4-phenoxybutanamide
CID 110757265
2-(4-cyanophenoxy)-N-pyridin-3-ylacetamide
CID 24707250
3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide
CID 69064146
(E)-N-pyridin-3-yl-3-thiophen-2-ylprop-2-enamide
CID 879707
methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide (CID 69056911) is 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide is Cc1cc(C)c2c(C#N)c(C=CC(=O)Nc3cccnc3)n(CCOc3ccccc3)c2n1.
What is the InChIKey of 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide?
The InChIKey is KHFCWRGIHWAUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-18-15-19(2)29-26-25(18)22(16-27)23(10-11-24(32)30-20-7-6-12-28-17-20)31(26)13-14-33-21-8-4-3-5-9-21/h3-12,15,17H,13-14H2,1-2H3,(H,30,32).
What are the key properties of 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide?
3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide has a molecular weight of 437.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 69056911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).