3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile

C24H22FN5O2 — CID 97024676

IUPAC3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESC[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C24H22FN5O2/c1-17-15-29(23-22(14-26)27-9-10-28-23)11-12-30(17)24(31)19-3-2-4-21(13-19)32-16-18-5-7-20(25)8-6-18/h2-10,13,17H,11-12,15-16H2,1H3/t17-/m0/s1
InChIKeyILIBPDODKPHDEG-KRWDZBQOSA-N
MW431.47 g/mol
LogP3.42
Rot. Bonds5

About 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile

3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 97024676) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID97024676
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESC[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C24H22FN5O2/c1-17-15-29(23-22(14-26)27-9-10-28-23)11-12-30(17)24(31)19-3-2-4-21(13-19)32-16-18-5-7-20(25)8-6-18/h2-10,13,17H,11-12,15-16H2,1H3/t17-/m0/s1
InChIKeyILIBPDODKPHDEG-KRWDZBQOSA-N
XLogP3.42
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-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

3-[4-(2-hydroxy-5-methylbenzoyl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 122149668
3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 97029792
3-[(3R)-3-methyl-4-(3-oxo-3-phenylpropyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 124616217
2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585853
N-[[4-[(2S)-1-[3-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 124999499
N-[[4-[(2R)-1-[3-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 124999498
ethyl 1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51110016
3-[(4-fluorophenyl)methoxy]benzamide
CID 18354605
(4-amino-2-methylpiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 122149100
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124691848
[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93340769
[3-[(4-fluorophenyl)methoxy]phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572417

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile (CID 97024676) is 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile is C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is ILIBPDODKPHDEG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-17-15-29(23-22(14-26)27-9-10-28-23)11-12-30(17)24(31)19-3-2-4-21(13-19)32-16-18-5-7-20(25)8-6-18/h2-10,13,17H,11-12,15-16H2,1H3/t17-/m0/s1.
What are the key properties of 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 431.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 97024676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).