4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C22H19N7O — CID 171614803

IUPAC4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6)nc4)c(C#N)cnc3[nH]2)on1
InChIInChI=1S/C22H19N7O/c1-12-4-19(30-28-12)18-6-17-21(14(7-23)9-25-22(17)27-18)13-2-3-20(24-8-13)29-10-15-5-16(11-29)26-15/h2-4,6,8-9,15-16,26H,5,10-11H2,1H3,(H,25,27)
InChIKeyHKPOEIBFVOYLHT-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.01
Rot. Bonds3

About 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614803) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614803
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6)nc4)c(C#N)cnc3[nH]2)on1
InChIInChI=1S/C22H19N7O/c1-12-4-19(30-28-12)18-6-17-21(14(7-23)9-25-22(17)27-18)13-2-3-20(24-8-13)29-10-15-5-16(11-29)26-15/h2-4,6,8-9,15-16,26H,5,10-11H2,1H3,(H,25,27)
InChIKeyHKPOEIBFVOYLHT-UHFFFAOYSA-N
XLogP3.01
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
[5-(3,5-dimethylisoxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-pyridyl)methanone
CID 86267504
3,5-dimethyl-4-[2-methyl-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]isoxazole
CID 86267305
3,5-dimethyl-4-[3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole
CID 117634625
US10294229, Example 412
CID 124160198
4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 139406181
US11447505, Example E167
CID 165156478
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 134806025
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 134808081
3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole
CID 19705294
[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-pyridyl)methanone
CID 86267304

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614803) is 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6)nc4)c(C#N)cnc3[nH]2)on1.
What is the InChIKey of 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is HKPOEIBFVOYLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c1-12-4-19(30-28-12)18-6-17-21(14(7-23)9-25-22(17)27-18)13-2-3-20(24-8-13)29-10-15-5-16(11-29)26-15/h2-4,6,8-9,15-16,26H,5,10-11H2,1H3,(H,25,27).
What are the key properties of 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 397.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).