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

C28H20FN9O3 — CID 162476954

IUPAC4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(3-hydroxyazetidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(C(=O)N2CC(O)C2)c1
InChIInChI=1S/C28H20FN9O3/c29-21-8-17(9-25-26(21)34-35-38(25)18-3-4-22-23(10-18)33-28(41)32-22)24-5-6-31-37(24)12-16-2-1-15(11-30)7-20(16)27(40)36-13-19(39)14-36/h1-10,19,39H,12-14H2,(H2,32,33,41)
InChIKeyKPPXVNPGGQPXCS-UHFFFAOYSA-N
MW549.53 g/mol
LogP2.33
Rot. Bonds5

About 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

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 (PubChem CID 162476954) has the molecular formula C28H20FN9O3 and a molecular weight of 549.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(3-hydroxyazetidine-1-carbonyl)benzonitrile
PubChem CID162476954
Molecular FormulaC28H20FN9O3
Molecular Weight549.53 g/mol
Exact Mass549.17
IUPAC Name4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(3-hydroxyazetidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(C(=O)N2CC(O)C2)c1
InChIInChI=1S/C28H20FN9O3/c29-21-8-17(9-25-26(21)34-35-38(25)18-3-4-22-23(10-18)33-28(41)32-22)24-5-6-31-37(24)12-16-2-1-15(11-30)7-20(16)27(40)36-13-19(39)14-36/h1-10,19,39H,12-14H2,(H2,32,33,41)
InChIKeyKPPXVNPGGQPXCS-UHFFFAOYSA-N
XLogP2.33
TPSA161.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile
CID 162476930
6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid
CID 162476913
2-[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 162476987
4-[[5-[3-ethyl-1-(1H-indazol-6-yl)pyrazolo[4,3-b]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile
CID 162477006
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
N-(4-cyanophenyl)-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 110772225
3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile
CID 146078095
methyl 2-[4-[(4-cyano-2-fluorophenyl)methyl]morpholin-2-yl]acetate
CID 79827334
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile
CID 47330388

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(C(=O)N2CC(O)C2)c1.
What is the InChIKey of 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?
The InChIKey is KPPXVNPGGQPXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN9O3/c29-21-8-17(9-25-26(21)34-35-38(25)18-3-4-22-23(10-18)33-28(41)32-22)24-5-6-31-37(24)12-16-2-1-15(11-30)7-20(16)27(40)36-13-19(39)14-36/h1-10,19,39H,12-14H2,(H2,32,33,41).
What are the key properties of 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?
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 has a molecular weight of 549.53 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162476954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).