(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

C25H24N6O3S — CID 167239471

IUPAC(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
SMILESCOc1cc(C(C)NC(=O)/C(C#N)=C/c2c[nH]c3ncc(-c4cnn(C)c4)cc23)ccc1S(C)=O
InChIInChI=1S/C25H24N6O3S/c1-15(16-5-6-23(35(4)33)22(9-16)34-3)30-25(32)17(10-26)7-19-12-28-24-21(19)8-18(11-27-24)20-13-29-31(2)14-20/h5-9,11-15H,1-4H3,(H,27,28)(H,30,32)/b17-7+
InChIKeyAVUVCEDRBVPKHO-REZTVBANSA-N
MW488.57 g/mol
LogP3.49
Rot. Bonds7

About (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

(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 (PubChem CID 167239471) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167239471
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name(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
SMILESCOc1cc(C(C)NC(=O)/C(C#N)=C/c2c[nH]c3ncc(-c4cnn(C)c4)cc23)ccc1S(C)=O
InChIInChI=1S/C25H24N6O3S/c1-15(16-5-6-23(35(4)33)22(9-16)34-3)30-25(32)17(10-26)7-19-12-28-24-21(19)8-18(11-27-24)20-13-29-31(2)14-20/h5-9,11-15H,1-4H3,(H,27,28)(H,30,32)/b17-7+
InChIKeyAVUVCEDRBVPKHO-REZTVBANSA-N
XLogP3.49
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(3-methoxy-4-methylsulfinylphenyl)ethyl]-3-[5-(1-methylpyrazol-4-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
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
(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
(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
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-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 166529208
(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
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166512978
(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
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-1-ylprop-2-enamide
CID 108847029

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C(C)NC(=O)/C(C#N)=C/c2c[nH]c3ncc(-c4cnn(C)c4)cc23)ccc1S(C)=O.
What is the InChIKey of (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?
The InChIKey is AVUVCEDRBVPKHO-REZTVBANSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-15(16-5-6-23(35(4)33)22(9-16)34-3)30-25(32)17(10-26)7-19-12-28-24-21(19)8-18(11-27-24)20-13-29-31(2)14-20/h5-9,11-15H,1-4H3,(H,27,28)(H,30,32)/b17-7+.
What are the key properties of (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?
(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 has a molecular weight of 488.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167239471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).