2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile

C28H29ClFN7 — CID 142349166

IUPAC2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILES[H]/N=C(/c1cc(CN2CCN(c3ccccc3C#N)CC2)ccc1Cl)N1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C28H29ClFN7/c29-25-7-5-21(20-34-9-11-35(12-10-34)26-4-2-1-3-22(26)18-31)17-24(25)28(32)37-15-13-36(14-16-37)27-8-6-23(30)19-33-27/h1-8,17,19,32H,9-16,20H2/b32-28-
InChIKeyBNLSVFLDUPWOEC-BLCKFSMSSA-N
MW518.04 g/mol
LogP4.22
Rot. Bonds5

About 2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 142349166) has the molecular formula C28H29ClFN7 and a molecular weight of 518.04 g/mol. Its IUPAC name is 2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile
PubChem CID142349166
Molecular FormulaC28H29ClFN7
Molecular Weight518.04 g/mol
Exact Mass517.22
IUPAC Name2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILES[H]/N=C(/c1cc(CN2CCN(c3ccccc3C#N)CC2)ccc1Cl)N1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C28H29ClFN7/c29-25-7-5-21(20-34-9-11-35(12-10-34)26-4-2-1-3-22(26)18-31)17-24(25)28(32)37-15-13-36(14-16-37)27-8-6-23(30)19-33-27/h1-8,17,19,32H,9-16,20H2/b32-28-
InChIKeyBNLSVFLDUPWOEC-BLCKFSMSSA-N
XLogP4.22
TPSA73.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane
CID 142349195
2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134513968
2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349029
5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
CID 134500306
6-(4-benzylpiperazin-1-yl)pyridine-3-carboximidamide
CID 24704018
2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile
CID 134499870
2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134513682
2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 134499021
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite
CID 134513872
ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile (CID 142349166) is 2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile is [H]/N=C(/c1cc(CN2CCN(c3ccccc3C#N)CC2)ccc1Cl)N1CCN(c2ccc(F)cn2)CC1.
What is the InChIKey of 2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is BNLSVFLDUPWOEC-BLCKFSMSSA-N. The full InChI is InChI=1S/C28H29ClFN7/c29-25-7-5-21(20-34-9-11-35(12-10-34)26-4-2-1-3-22(26)18-31)17-24(25)28(32)37-15-13-36(14-16-37)27-8-6-23(30)19-33-27/h1-8,17,19,32H,9-16,20H2/b32-28-.
What are the key properties of 2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 518.04 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 142349166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).