2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile

C25H17FN8O — CID 162476892

IUPAC2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)cc1
InChIInChI=1S/C25H17FN8O/c26-19-11-17(22-8-10-28-33(22)14-16-3-1-15(2-4-16)7-9-27)12-23-24(19)31-32-34(23)18-5-6-20-21(13-18)30-25(35)29-20/h1-6,8,10-13H,7,14H2,(H2,29,30,35)
InChIKeyOOWOFDRQLKVPDJ-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.71
Rot. Bonds5

About 2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile

2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile (PubChem CID 162476892) has the molecular formula C25H17FN8O and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile
PubChem CID162476892
Molecular FormulaC25H17FN8O
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)cc1
InChIInChI=1S/C25H17FN8O/c26-19-11-17(22-8-10-28-33(22)14-16-3-1-15(2-4-16)7-9-27)12-23-24(19)31-32-34(23)18-5-6-20-21(13-18)30-25(35)29-20/h1-6,8,10-13H,7,14H2,(H2,29,30,35)
InChIKeyOOWOFDRQLKVPDJ-UHFFFAOYSA-N
XLogP3.71
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile (CID 162476892) is 2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile is N#CCc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)cc1.
What is the InChIKey of 2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile?
The InChIKey is OOWOFDRQLKVPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN8O/c26-19-11-17(22-8-10-28-33(22)14-16-3-1-15(2-4-16)7-9-27)12-23-24(19)31-32-34(23)18-5-6-20-21(13-18)30-25(35)29-20/h1-6,8,10-13H,7,14H2,(H2,29,30,35).
What are the key properties of 2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile?
2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile has a molecular weight of 464.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 162476892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).