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

C22H21N7O — CID 121417359

IUPAC2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-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)c4ccccc4-n4nccn4)C[C@H]32)c1
InChIInChI=1S/C22H21N7O/c23-14-16-5-8-24-21(13-16)28-12-7-17-6-11-27(15-20(17)28)22(30)18-3-1-2-4-19(18)29-25-9-10-26-29/h1-5,8-10,13,17,20H,6-7,11-12,15H2/t17-,20-/m1/s1
InChIKeyBNDDJOWAWNWUOT-YLJYHZDGSA-N
MW399.46 g/mol
LogP2.27
Rot. Bonds3

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

2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (PubChem CID 121417359) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-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-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
PubChem CID121417359
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-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)c4ccccc4-n4nccn4)C[C@H]32)c1
InChIInChI=1S/C22H21N7O/c23-14-16-5-8-24-21(13-16)28-12-7-17-6-11-27(15-20(17)28)22(30)18-3-1-2-4-19(18)29-25-9-10-26-29/h1-5,8-10,13,17,20H,6-7,11-12,15H2/t17-,20-/m1/s1
InChIKeyBNDDJOWAWNWUOT-YLJYHZDGSA-N
XLogP2.27
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-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-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (CID 121417359) is 2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-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-[2-(triazol-2-yl)benzoyl]-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-[2-(triazol-2-yl)benzoyl]-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)c4ccccc4-n4nccn4)C[C@H]32)c1.
What is the InChIKey of 2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The InChIKey is BNDDJOWAWNWUOT-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H21N7O/c23-14-16-5-8-24-21(13-16)28-12-7-17-6-11-27(15-20(17)28)22(30)18-3-1-2-4-19(18)29-25-9-10-26-29/h1-5,8-10,13,17,20H,6-7,11-12,15H2/t17-,20-/m1/s1.
What are the key properties of 2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile has a molecular weight of 399.46 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 121417359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).