3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile

C21H19N5O — CID 140635717

IUPAC3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile
SMILESCC(C)C(=O)c1c[nH]c2ncc(-c3ccnc(C(C#N)=CC4CC4)c3)nc12
InChIInChI=1S/C21H19N5O/c1-12(2)20(27)16-10-24-21-19(16)26-18(11-25-21)14-5-6-23-17(8-14)15(9-22)7-13-3-4-13/h5-8,10-13H,3-4H2,1-2H3,(H,24,25)
InChIKeyAFJHXUAPIFNRBZ-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.18
Rot. Bonds5

About 3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile

3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile (PubChem CID 140635717) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile
PubChem CID140635717
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile
SMILESCC(C)C(=O)c1c[nH]c2ncc(-c3ccnc(C(C#N)=CC4CC4)c3)nc12
InChIInChI=1S/C21H19N5O/c1-12(2)20(27)16-10-24-21-19(16)26-18(11-25-21)14-5-6-23-17(8-14)15(9-22)7-13-3-4-13/h5-8,10-13H,3-4H2,1-2H3,(H,24,25)
InChIKeyAFJHXUAPIFNRBZ-UHFFFAOYSA-N
XLogP4.18
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44588117
N-Tert-Butyl-2-(5,6,7,8-Tetrahydroimidazo[1,5-A]pyridin-1-Yl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 71280008
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292007
(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide
CID 71014325
N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71288729
N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331037
3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720457
[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl](6-{[2-(Pyridin-3-Yl)ethyl]amino}pyrazin-2-Yl)methanone
CID 53488414
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 122182159
N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxamide
CID 9858007
3-Cyano-N-[3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 10915350
N-[3-(1-Methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-isonicotinamide
CID 11759467

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of 3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile (CID 140635717) is 3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for 3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for 3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile is CC(C)C(=O)c1c[nH]c2ncc(-c3ccnc(C(C#N)=CC4CC4)c3)nc12.
What is the InChIKey of 3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile?
The InChIKey is AFJHXUAPIFNRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-12(2)20(27)16-10-24-21-19(16)26-18(11-25-21)14-5-6-23-17(8-14)15(9-22)7-13-3-4-13/h5-8,10-13H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile?
3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile has a molecular weight of 357.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 140635717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).