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

C23H21N7 — CID 171614947

IUPAC4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6)cc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C23H21N7/c1-29-11-16(10-26-29)21-7-20-22(15(8-24)9-25-23(20)28-21)14-2-4-19(5-3-14)30-12-17-6-18(13-30)27-17/h2-5,7,9-11,17-18,27H,6,12-13H2,1H3,(H,25,28)
InChIKeyOGEOCDFTVKUGBR-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.05
Rot. Bonds3

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

4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614947) has the molecular formula C23H21N7 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614947
Molecular FormulaC23H21N7
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6)cc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C23H21N7/c1-29-11-16(10-26-29)21-7-20-22(15(8-24)9-25-23(20)28-21)14-2-4-19(5-3-14)30-12-17-6-18(13-30)27-17/h2-5,7,9-11,17-18,27H,6,12-13H2,1H3,(H,25,28)
InChIKeyOGEOCDFTVKUGBR-UHFFFAOYSA-N
XLogP3.05
TPSA85.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614947) is 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6)cc4)c(C#N)cnc3[nH]2)cn1.
What is the InChIKey of 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is OGEOCDFTVKUGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7/c1-29-11-16(10-26-29)21-7-20-22(15(8-24)9-25-23(20)28-21)14-2-4-19(5-3-14)30-12-17-6-18(13-30)27-17/h2-5,7,9-11,17-18,27H,6,12-13H2,1H3,(H,25,28).
What are the key properties of 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 395.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).