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

C24H14F2N8O — CID 162476914

IUPAC3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(F)c1
InChIInChI=1S/C24H14F2N8O/c25-17-7-13(11-27)1-2-14(17)12-33-21(5-6-28-33)15-8-18(26)23-22(9-15)34(32-31-23)16-3-4-19-20(10-16)30-24(35)29-19/h1-10H,12H2,(H2,29,30,35)
InChIKeyGVVLFABHRZMVGU-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.65
Rot. Bonds4

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

3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 162476914) has the molecular formula C24H14F2N8O and a molecular weight of 468.43 g/mol. Its IUPAC name is 3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID162476914
Molecular FormulaC24H14F2N8O
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(F)c1
InChIInChI=1S/C24H14F2N8O/c25-17-7-13(11-27)1-2-14(17)12-33-21(5-6-28-33)15-8-18(26)23-22(9-15)34(32-31-23)16-3-4-19-20(10-16)30-24(35)29-19/h1-10H,12H2,(H2,29,30,35)
InChIKeyGVVLFABHRZMVGU-UHFFFAOYSA-N
XLogP3.65
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (CID 162476914) is 3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is GVVLFABHRZMVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F2N8O/c25-17-7-13(11-27)1-2-14(17)12-33-21(5-6-28-33)15-8-18(26)23-22(9-15)34(32-31-23)16-3-4-19-20(10-16)30-24(35)29-19/h1-10H,12H2,(H2,29,30,35).
What are the key properties of 3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 468.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 162476914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).