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

C24H13ClF2N8O — CID 162476886

IUPAC3-chloro-5-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)c(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(Cl)c1
InChIInChI=1S/C24H13ClF2N8O/c25-16-5-12(10-28)6-17(26)15(16)11-34-21(3-4-29-34)13-7-18(27)23-22(8-13)35(33-32-23)14-1-2-19-20(9-14)31-24(36)30-19/h1-9H,11H2,(H2,30,31,36)
InChIKeyNIDQKLDMCCLLOJ-UHFFFAOYSA-N
MW502.87 g/mol
LogP4.31
Rot. Bonds4

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

3-chloro-5-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 162476886) has the molecular formula C24H13ClF2N8O and a molecular weight of 502.87 g/mol. Its IUPAC name is 3-chloro-5-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-chloro-5-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID162476886
Molecular FormulaC24H13ClF2N8O
Molecular Weight502.87 g/mol
Exact Mass502.09
IUPAC Name3-chloro-5-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)c(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(Cl)c1
InChIInChI=1S/C24H13ClF2N8O/c25-16-5-12(10-28)6-17(26)15(16)11-34-21(3-4-29-34)13-7-18(27)23-22(8-13)35(33-32-23)14-1-2-19-20(9-14)31-24(36)30-19/h1-9H,11H2,(H2,30,31,36)
InChIKeyNIDQKLDMCCLLOJ-UHFFFAOYSA-N
XLogP4.31
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.87
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-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-chloro-5-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (CID 162476886) is 3-chloro-5-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-chloro-5-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-chloro-5-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1cc(F)c(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(Cl)c1.
What is the InChIKey of 3-chloro-5-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is NIDQKLDMCCLLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF2N8O/c25-16-5-12(10-28)6-17(26)15(16)11-34-21(3-4-29-34)13-7-18(27)23-22(8-13)35(33-32-23)14-1-2-19-20(9-14)31-24(36)30-19/h1-9H,11H2,(H2,30,31,36).
What are the key properties of 3-chloro-5-fluoro-4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
3-chloro-5-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 502.87 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-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 162476886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).