2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile

C23H25F2N7O2S — CID 140602741

IUPAC2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC#N)CC4)c3)nn2)c1F
InChIInChI=1S/C23H25F2N7O2S/c1-2-11-35(33,34)16-17-3-4-20(24)23(22(17)25)32-15-21(28-29-32)18-12-19(14-27-13-18)31-9-7-30(6-5-26)8-10-31/h3-4,12-15H,2,6-11,16H2,1H3
InChIKeyMLPXEVBXNAGKBJ-UHFFFAOYSA-N
MW501.56 g/mol
LogP2.58
Rot. Bonds8

About 2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile

2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile (PubChem CID 140602741) has the molecular formula C23H25F2N7O2S and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile
PubChem CID140602741
Molecular FormulaC23H25F2N7O2S
Molecular Weight501.56 g/mol
Exact Mass501.18
IUPAC Name2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC#N)CC4)c3)nn2)c1F
InChIInChI=1S/C23H25F2N7O2S/c1-2-11-35(33,34)16-17-3-4-20(24)23(22(17)25)32-15-21(28-29-32)18-12-19(14-27-13-18)31-9-7-30(6-5-26)8-10-31/h3-4,12-15H,2,6-11,16H2,1H3
InChIKeyMLPXEVBXNAGKBJ-UHFFFAOYSA-N
XLogP2.58
TPSA108.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine
CID 147816842
4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine
CID 157126687
1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine
CID 160653037
2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide
CID 161224131
1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine
CID 157467673
N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide
CID 57404620
N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
CID 57406677
1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole
CID 160985520
N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide
CID 57404787
3-(aziridin-1-yl)-5-(1-ethyltriazol-4-yl)pyridine
CID 176815593
1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine
CID 158527200
1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
CID 58366574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile (CID 140602741) is 2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile is CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC#N)CC4)c3)nn2)c1F.
What is the InChIKey of 2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile?
The InChIKey is MLPXEVBXNAGKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2S/c1-2-11-35(33,34)16-17-3-4-20(24)23(22(17)25)32-15-21(28-29-32)18-12-19(14-27-13-18)31-9-7-30(6-5-26)8-10-31/h3-4,12-15H,2,6-11,16H2,1H3.
What are the key properties of 2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile?
2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile has a molecular weight of 501.56 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 140602741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).