4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile

C28H30ClN5O — CID 141275935

IUPAC4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC[C@H](N3C=C(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C=CC3)C2)cc1
InChIInChI=1S/C28H30ClN5O/c29-25-7-9-26(10-8-25)32-14-16-33(17-15-32)28(35)24-2-1-12-34(20-24)27-11-13-31(21-27)19-23-5-3-22(18-30)4-6-23/h1-10,20,27H,11-17,19,21H2/t27-/m0/s1
InChIKeyPNJMJPJTSONTBZ-MHZLTWQESA-N
MW488.04 g/mol
LogP3.89
Rot. Bonds5

About 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile

4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 141275935) has the molecular formula C28H30ClN5O and a molecular weight of 488.04 g/mol. Its IUPAC name is 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID141275935
Molecular FormulaC28H30ClN5O
Molecular Weight488.04 g/mol
Exact Mass487.21
IUPAC Name4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC[C@H](N3C=C(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C=CC3)C2)cc1
InChIInChI=1S/C28H30ClN5O/c29-25-7-9-26(10-8-25)32-14-16-33(17-15-32)28(35)24-2-1-12-34(20-24)27-11-13-31(21-27)19-23-5-3-22(18-30)4-6-23/h1-10,20,27H,11-17,19,21H2/t27-/m0/s1
InChIKeyPNJMJPJTSONTBZ-MHZLTWQESA-N
XLogP3.89
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.04
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile 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

4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 141328462
4-[[4-[5-[[1-(4-fluorophenyl)piperidin-4-yl]amino]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 141328362
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide
CID 174804972
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 45014849
1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile
CID 83980776
4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113081066
4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 95402096
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43920520

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile (CID 141275935) is 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC[C@H](N3C=C(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C=CC3)C2)cc1.
What is the InChIKey of 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is PNJMJPJTSONTBZ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H30ClN5O/c29-25-7-9-26(10-8-25)32-14-16-33(17-15-32)28(35)24-2-1-12-34(20-24)27-11-13-31(21-27)19-23-5-3-22(18-30)4-6-23/h1-10,20,27H,11-17,19,21H2/t27-/m0/s1.
What are the key properties of 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile?
4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 488.04 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2H-pyridin-1-yl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 141275935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).