1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile

C20H30N6O — CID 134822868

IUPAC1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile
SMILESCC(C)OC1CCC2NNC(c3cc(N4CCC(C#N)CC4)ncn3)C2C1
InChIInChI=1S/C20H30N6O/c1-13(2)27-15-3-4-17-16(9-15)20(25-24-17)18-10-19(23-12-22-18)26-7-5-14(11-21)6-8-26/h10,12-17,20,24-25H,3-9H2,1-2H3
InChIKeyIZFYKNGHYUBNCR-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.33
Rot. Bonds4

About 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile

1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile (PubChem CID 134822868) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile
PubChem CID134822868
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile
SMILESCC(C)OC1CCC2NNC(c3cc(N4CCC(C#N)CC4)ncn3)C2C1
InChIInChI=1S/C20H30N6O/c1-13(2)27-15-3-4-17-16(9-15)20(25-24-17)18-10-19(23-12-22-18)26-7-5-14(11-21)6-8-26/h10,12-17,20,24-25H,3-9H2,1-2H3
InChIKeyIZFYKNGHYUBNCR-UHFFFAOYSA-N
XLogP2.33
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile (CID 134822868) is 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile is CC(C)OC1CCC2NNC(c3cc(N4CCC(C#N)CC4)ncn3)C2C1.
What is the InChIKey of 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile?
The InChIKey is IZFYKNGHYUBNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-13(2)27-15-3-4-17-16(9-15)20(25-24-17)18-10-19(23-12-22-18)26-7-5-14(11-21)6-8-26/h10,12-17,20,24-25H,3-9H2,1-2H3.
What are the key properties of 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile?
1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile has a molecular weight of 370.50 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 134822868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).