(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C26H23N5O3 — CID 166513043

IUPAC(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESCOc1ccc([C@@H](C)NC(=O)/C(C#N)=C/c2c[nH]c3ncc(-c4cccnc4)cc23)cc1OC
InChIInChI=1S/C26H23N5O3/c1-16(17-6-7-23(33-2)24(11-17)34-3)31-26(32)19(12-27)9-21-15-30-25-22(21)10-20(14-29-25)18-5-4-8-28-13-18/h4-11,13-16H,1-3H3,(H,29,30)(H,31,32)/b19-9+/t16-/m1/s1
InChIKeyWIYZPNUQWRFJJX-LEKRSAHOSA-N
MW453.50 g/mol
LogP4.43
Rot. Bonds7

About (E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 166513043) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID166513043
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESCOc1ccc([C@@H](C)NC(=O)/C(C#N)=C/c2c[nH]c3ncc(-c4cccnc4)cc23)cc1OC
InChIInChI=1S/C26H23N5O3/c1-16(17-6-7-23(33-2)24(11-17)34-3)31-26(32)19(12-27)9-21-15-30-25-22(21)10-20(14-29-25)18-5-4-8-28-13-18/h4-11,13-16H,1-3H3,(H,29,30)(H,31,32)/b19-9+/t16-/m1/s1
InChIKeyWIYZPNUQWRFJJX-LEKRSAHOSA-N
XLogP4.43
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
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-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 166513040
(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166529075
(E)-3-[5-[(2S)-butan-2-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 166512985
(E)-2-cyano-N-[1-(3-methoxy-4-methylsulfinylphenyl)ethyl]-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 167239471
tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 166529190
2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 170983152
(E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-[3-(1H-imidazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 166512938
(E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 166529208
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166512978
(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 27526710
(E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 166513152
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-pyridin-3-yloxamide
CID 108510113

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 166513043) is (E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is COc1ccc([C@@H](C)NC(=O)/C(C#N)=C/c2c[nH]c3ncc(-c4cccnc4)cc23)cc1OC.
What is the InChIKey of (E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is WIYZPNUQWRFJJX-LEKRSAHOSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-16(17-6-7-23(33-2)24(11-17)34-3)31-26(32)19(12-27)9-21-15-30-25-22(21)10-20(14-29-25)18-5-4-8-28-13-18/h4-11,13-16H,1-3H3,(H,29,30)(H,31,32)/b19-9+/t16-/m1/s1.
What are the key properties of (E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 453.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 166513043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).