5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C22H24N6O — CID 90292734

IUPAC5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12
InChIInChI=1S/C22H24N6O/c1-12(2)28-20(21-17-8-27(9-18(17)21)15-10-29-11-15)4-19(26-28)13-3-16-14(5-23)7-25-22(16)24-6-13/h3-4,6-7,12,15,17-18,21H,8-11H2,1-2H3,(H,24,25)/t17-,18+,21?
InChIKeyNNBBVFZRQWGQDA-HTZLVSCSSA-N
MW388.48 g/mol
LogP2.92
Rot. Bonds4

About 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 90292734) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID90292734
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12
InChIInChI=1S/C22H24N6O/c1-12(2)28-20(21-17-8-27(9-18(17)21)15-10-29-11-15)4-19(26-28)13-3-16-14(5-23)7-25-22(16)24-6-13/h3-4,6-7,12,15,17-18,21H,8-11H2,1-2H3,(H,24,25)/t17-,18+,21?
InChIKeyNNBBVFZRQWGQDA-HTZLVSCSSA-N
XLogP2.92
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 90292734) is 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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)cc1C1[C@H]2CN(C3COC3)C[C@@H]12.
What is the InChIKey of 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is NNBBVFZRQWGQDA-HTZLVSCSSA-N. The full InChI is InChI=1S/C22H24N6O/c1-12(2)28-20(21-17-8-27(9-18(17)21)15-10-29-11-15)4-19(26-28)13-3-16-14(5-23)7-25-22(16)24-6-13/h3-4,6-7,12,15,17-18,21H,8-11H2,1-2H3,(H,24,25)/t17-,18+,21?.
What are the key properties of 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 388.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 90292734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).