N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide

C22H16N6O — CID 135237789

IUPACN-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3C)c1
InChIInChI=1S/C22H16N6O/c1-3-21(29)27-18-7-15(10-24-12-18)16-8-19-20(13-28(2)22(19)26-11-16)14-4-5-25-17(6-14)9-23/h3-8,10-13H,1H2,2H3,(H,27,29)
InChIKeyIHIZHLNCJYPAIW-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.69
Rot. Bonds4

About N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide

N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide (PubChem CID 135237789) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
PubChem CID135237789
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC NameN-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3C)c1
InChIInChI=1S/C22H16N6O/c1-3-21(29)27-18-7-15(10-24-12-18)16-8-19-20(13-28(2)22(19)26-11-16)14-4-5-25-17(6-14)9-23/h3-8,10-13H,1H2,2H3,(H,27,29)
InChIKeyIHIZHLNCJYPAIW-UHFFFAOYSA-N
XLogP3.69
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide with MolForge

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Related Compounds

[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate
CID 135238198
tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate
CID 135237838
N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260618
ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
CID 135238121
[3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
CID 135237686
[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate
CID 135238231
[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 135238553
[3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 135237943
N-[3-(4-acetylphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260634
[3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 135238049
N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 122421618
[3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
CID 135237722

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide (CID 135237789) is N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3C)c1.
What is the InChIKey of N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide?
The InChIKey is IHIZHLNCJYPAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c1-3-21(29)27-18-7-15(10-24-12-18)16-8-19-20(13-28(2)22(19)26-11-16)14-4-5-25-17(6-14)9-23/h3-8,10-13H,1H2,2H3,(H,27,29).
What are the key properties of N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide?
N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide has a molecular weight of 380.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 135237789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).