2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile

C21H20N8O — CID 121417381

IUPAC2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@H]3CCN(C(=O)c4nccnc4-n4cccn4)C[C@H]32)c1
InChIInChI=1S/C21H20N8O/c22-13-15-2-6-23-18(12-15)28-11-4-16-3-10-27(14-17(16)28)21(30)19-20(25-8-7-24-19)29-9-1-5-26-29/h1-2,5-9,12,16-17H,3-4,10-11,14H2/t16-,17-/m1/s1
InChIKeyVGGFNAIABYSORL-IAGOWNOFSA-N
MW400.45 g/mol
LogP1.67
Rot. Bonds3

About 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile

2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (PubChem CID 121417381) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
PubChem CID121417381
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@H]3CCN(C(=O)c4nccnc4-n4cccn4)C[C@H]32)c1
InChIInChI=1S/C21H20N8O/c22-13-15-2-6-23-18(12-15)28-11-4-16-3-10-27(14-17(16)28)21(30)19-20(25-8-7-24-19)29-9-1-5-26-29/h1-2,5-9,12,16-17H,3-4,10-11,14H2/t16-,17-/m1/s1
InChIKeyVGGFNAIABYSORL-IAGOWNOFSA-N
XLogP1.67
TPSA103.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-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

Related Compounds

2-[(3aR,7aR)-6-(2-ethoxypyridine-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417374
2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417253
2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417346
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
CID 95584354
1-(4-cyano-2-pyridinyl)-4-methylpiperidine-2-carboxylic acid
CID 114422351
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-4-carbonitrile
CID 43620425
(2R)-1-(4-cyano-2-pyridinyl)piperazine-2-carboxylic acid
CID 97055411
[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 142318568
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
2-(3-hydroxyazetidin-1-yl)pyridine-4-carbonitrile
CID 63282526
2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 119112234
2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 167778065

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (CID 121417381) is 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CC[C@H]3CCN(C(=O)c4nccnc4-n4cccn4)C[C@H]32)c1.
What is the InChIKey of 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The InChIKey is VGGFNAIABYSORL-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H20N8O/c22-13-15-2-6-23-18(12-15)28-11-4-16-3-10-27(14-17(16)28)21(30)19-20(25-8-7-24-19)29-9-1-5-26-29/h1-2,5-9,12,16-17H,3-4,10-11,14H2/t16-,17-/m1/s1.
What are the key properties of 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile has a molecular weight of 400.45 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 121417381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).