4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile

C18H16N4O — CID 58896874

IUPAC4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile
SMILESCC(C)(C(=O)CC#N)c1cccc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C18H16N4O/c1-18(2,16(23)6-9-19)15-5-3-4-14(22-15)12-7-10-20-17-13(12)8-11-21-17/h3-5,7-8,10-11H,6H2,1-2H3,(H,20,21)
InChIKeySULCTPMTPLTMAE-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.39
Rot. Bonds4

About 4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile

4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile (PubChem CID 58896874) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile.

Molecular Properties

Compound Name4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile
PubChem CID58896874
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile
SMILESCC(C)(C(=O)CC#N)c1cccc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C18H16N4O/c1-18(2,16(23)6-9-19)15-5-3-4-14(22-15)12-7-10-20-17-13(12)8-11-21-17/h3-5,7-8,10-11H,6H2,1-2H3,(H,20,21)
InChIKeySULCTPMTPLTMAE-UHFFFAOYSA-N
XLogP3.39
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879
N-[3-(6-Cyano-9h-Pyrrolo[2,3-B:5,4-C']dipyridin-3-Yl)phenyl]acetamide
CID 68346820
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carbonyl)cyclohexane-1-carboxamide
CID 57541268
2-[4-(Piperazin-1-Yl)phenyl]-1h-Pyrrolo[2,3-B]pyridine-4-Carbonitrile
CID 131704449
4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155926548
4-Butyl-6-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyrimidin-2-Amine
CID 25110819
N-[(1R)-1-phenylethyl]-6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162647030
N-[3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 11952607
2-methyl-2-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]propanenitrile
CID 11998038
6-(1'-Oxo-ethylamino)-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
CID 12968335

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile?
The IUPAC name of 4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile (CID 58896874) is 4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile.
What is the SMILES notation for 4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile?
The canonical SMILES for 4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile is CC(C)(C(=O)CC#N)c1cccc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of 4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile?
The InChIKey is SULCTPMTPLTMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-18(2,16(23)6-9-19)15-5-3-4-14(22-15)12-7-10-20-17-13(12)8-11-21-17/h3-5,7-8,10-11H,6H2,1-2H3,(H,20,21).
What are the key properties of 4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile?
4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile has a molecular weight of 304.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]pentanenitrile is sourced from PubChem (CID 58896874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).