3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile

C22H21N7O2 — CID 121371947

IUPAC3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile
SMILESCOc1c(C#N)ccnc1N1C2CCC1CN(C(=O)c1cccnc1-n1cccn1)C2
InChIInChI=1S/C22H21N7O2/c1-31-19-15(12-23)7-10-25-21(19)29-16-5-6-17(29)14-27(13-16)22(30)18-4-2-8-24-20(18)28-11-3-9-26-28/h2-4,7-11,16-17H,5-6,13-14H2,1H3
InChIKeyTTWYDKRRYUJERD-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.04
Rot. Bonds4

About 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile

3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile (PubChem CID 121371947) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile
PubChem CID121371947
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile
SMILESCOc1c(C#N)ccnc1N1C2CCC1CN(C(=O)c1cccnc1-n1cccn1)C2
InChIInChI=1S/C22H21N7O2/c1-31-19-15(12-23)7-10-25-21(19)29-16-5-6-17(29)14-27(13-16)22(30)18-4-2-8-24-20(18)28-11-3-9-26-28/h2-4,7-11,16-17H,5-6,13-14H2,1H3
InChIKeyTTWYDKRRYUJERD-UHFFFAOYSA-N
XLogP2.04
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-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 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile?
The IUPAC name of 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile (CID 121371947) is 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile?
The canonical SMILES for 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile is COc1c(C#N)ccnc1N1C2CCC1CN(C(=O)c1cccnc1-n1cccn1)C2.
What is the InChIKey of 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile?
The InChIKey is TTWYDKRRYUJERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-31-19-15(12-23)7-10-25-21(19)29-16-5-6-17(29)14-27(13-16)22(30)18-4-2-8-24-20(18)28-11-3-9-26-28/h2-4,7-11,16-17H,5-6,13-14H2,1H3.
What are the key properties of 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile?
3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile has a molecular weight of 415.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[3-(2-pyrazol-1-ylpyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 121371947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).