4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile

C25H17FN8O — CID 162476930

IUPAC4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(F)c3c(N)nn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)cc1
InChIInChI=1S/C25H17FN8O/c26-18-9-16(21-7-8-29-33(21)13-15-3-1-14(12-27)2-4-15)10-22-23(18)24(28)32-34(22)17-5-6-19-20(11-17)31-25(35)30-19/h1-11H,13H2,(H2,28,32)(H2,30,31,35)
InChIKeyOCTOYYTVZZKODV-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.70
Rot. Bonds4

About 4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile

4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 162476930) has the molecular formula C25H17FN8O and a molecular weight of 464.46 g/mol. Its IUPAC name is 4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID162476930
Molecular FormulaC25H17FN8O
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(F)c3c(N)nn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)cc1
InChIInChI=1S/C25H17FN8O/c26-18-9-16(21-7-8-29-33(21)13-15-3-1-14(12-27)2-4-15)10-22-23(18)24(28)32-34(22)17-5-6-19-20(11-17)31-25(35)30-19/h1-11H,13H2,(H2,28,32)(H2,30,31,35)
InChIKeyOCTOYYTVZZKODV-UHFFFAOYSA-N
XLogP3.70
TPSA134.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile
CID 162477000
4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile
CID 162477126
4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(3-hydroxyazetidine-1-carbonyl)benzonitrile
CID 162476954
4-[[5-[3-ethyl-1-(1H-indazol-6-yl)pyrazolo[4,3-b]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile
CID 162477006
4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-chlorophenyl]pyrazol-1-yl]methyl]benzonitrile
CID 146433230
4-[(6-oxopyridazin-1-yl)methyl]benzonitrile
CID 62849779
6-[[5-[7-chloro-3-(2-oxobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile
CID 162477143
4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147114
N-(4-cyanophenyl)-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 110772225
4-[(6-aminoindazol-1-yl)methyl]benzonitrile
CID 22693472
4-chloro-6-[2-[(5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
CID 146433474
4-(2-ethylpyrazol-3-yl)-2-fluoroaniline
CID 63974391

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile (CID 162476930) is 4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nccc2-c2cc(F)c3c(N)nn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)cc1.
What is the InChIKey of 4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is OCTOYYTVZZKODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN8O/c26-18-9-16(21-7-8-29-33(21)13-15-3-1-14(12-27)2-4-15)10-22-23(18)24(28)32-34(22)17-5-6-19-20(11-17)31-25(35)30-19/h1-11H,13H2,(H2,28,32)(H2,30,31,35).
What are the key properties of 4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile?
4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 464.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 162476930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).