5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C22H26N6O — CID 78318989

IUPAC5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1CCN(C2COC2)CC1
InChIInChI=1S/C22H26N6O/c1-14(2)28-21(15-3-5-27(6-4-15)18-12-29-13-18)8-20(26-28)16-7-19-17(9-23)11-25-22(19)24-10-16/h7-8,10-11,14-15,18H,3-6,12-13H2,1-2H3,(H,24,25)
InChIKeyNMPSOSFVIOEGFH-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.46
Rot. Bonds4

About 5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 78318989) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID78318989
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1CCN(C2COC2)CC1
InChIInChI=1S/C22H26N6O/c1-14(2)28-21(15-3-5-27(6-4-15)18-12-29-13-18)8-20(26-28)16-7-19-17(9-23)11-25-22(19)24-10-16/h7-8,10-11,14-15,18H,3-6,12-13H2,1-2H3,(H,24,25)
InChIKeyNMPSOSFVIOEGFH-UHFFFAOYSA-N
XLogP3.46
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 78318989) is 5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is CC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1CCN(C2COC2)CC1.
What is the InChIKey of 5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is NMPSOSFVIOEGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-14(2)28-21(15-3-5-27(6-4-15)18-12-29-13-18)8-20(26-28)16-7-19-17(9-23)11-25-22(19)24-10-16/h7-8,10-11,14-15,18H,3-6,12-13H2,1-2H3,(H,24,25).
What are the key properties of 5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 390.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 78318989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).