2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H23N5O — CID 164890224

IUPAC2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)[C@H]2C[C@@H](c3ccccc3)CN2)CC1
InChIInChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1
InChIKeyZOCRTPMGIHWFKT-RTBURBONSA-N
MW361.45 g/mol
LogP1.75
Rot. Bonds3

About 2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 164890224) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID164890224
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)[C@H]2C[C@@H](c3ccccc3)CN2)CC1
InChIInChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1
InChIKeyZOCRTPMGIHWFKT-RTBURBONSA-N
XLogP1.75
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 164890224) is 2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)[C@H]2C[C@@H](c3ccccc3)CN2)CC1.
What is the InChIKey of 2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZOCRTPMGIHWFKT-RTBURBONSA-N. The full InChI is InChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1.
What are the key properties of 2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 164890224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).