4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile

C27H21ClF3N3O — CID 45111210

IUPAC4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C27H21ClF3N3O/c28-18-7-9-19(10-8-18)34-26(20-13-21(29)22(30)14-24(20)33-34)27(17-4-2-1-3-5-17)35-25-11-6-16(15-32)12-23(25)31/h6-14,17,27H,1-5H2
InChIKeyGOALNTYERBTWOX-UHFFFAOYSA-N
MW495.93 g/mol
LogP7.67
Rot. Bonds5

About 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile

4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile (PubChem CID 45111210) has the molecular formula C27H21ClF3N3O and a molecular weight of 495.93 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile
PubChem CID45111210
Molecular FormulaC27H21ClF3N3O
Molecular Weight495.93 g/mol
Exact Mass495.13
IUPAC Name4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C27H21ClF3N3O/c28-18-7-9-19(10-8-18)34-26(20-13-21(29)22(30)14-24(20)33-34)27(17-4-2-1-3-5-17)35-25-11-6-16(15-32)12-23(25)31/h6-14,17,27H,1-5H2
InChIKeyGOALNTYERBTWOX-UHFFFAOYSA-N
XLogP7.67
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11340857
[Rac]-4-{2-[2-(4-chloro-phenyl)-2h-indazol-3-yl]-2-cyclohexyl-ethoxy}-3-fluoro-benzonitrile
CID 45111056
[Rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxy}-3,5-dimethyl-benzoic acid methyl ester
CID 45111059
[Rac]-2-(4-chloro-phenyl)-3-{1-cyclohexyl-2-[2-fluoro-4-(2h-tetrazol-5-yl)-phenoxy]-ethyl}-5,6-difluoro-2h-indazole
CID 45111211
[Rac]-4-{2-[2-(4-chloro-phenyl)-4,5,6,7-tetrahydro-2h-indazol-3-yl]-2-cyclohexyl-ethoxy}-3-fluoro-benzonitrile
CID 45111212
[Rac]-2-(4-chloro-phenyl)-3-{cyclohexyl-[2-fluoro-4-(1h-tetrazol-5-yl)-phenoxy]-methyl}-5,6-difluoro-2h-indazole
CID 45111659
[Rac]-1-(4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxy}-phenoxy)-cyclopropanecarboxylic acid
CID 45111803
4-{2-[2-(4-Chloro-phenyl)-2,4,5,6-tetrahydro-cyclopentapyrazol-3-yl]-2-cyclohexyl-ethoxy}-3-fluoro-benzonitrile
CID 53390253
4-{2-[2-(4-Chloro-phenyl)-2,4,5,6,7,8-hexahydro-cycloheptapyrazol-3-yl]-2-cyclohexyl-ethoxy}-3-fluoro-benzonitrile
CID 53390441
5-Chloro-3-cyclohexyloxy-1-(2,5-difluorophenyl)indazole
CID 57420559
5-(Biphenyl-4-yloxymethyl)-1-(2-chlorophenyl)-3-trifluoromethyl-1h-pyrazole
CID 57458241
1-(2,6-Dichlorophenyl)-5-[[4-(4-phenoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59239994

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile (CID 45111210) is 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile is N#Cc1ccc(OC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile?
The InChIKey is GOALNTYERBTWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O/c28-18-7-9-19(10-8-18)34-26(20-13-21(29)22(30)14-24(20)33-34)27(17-4-2-1-3-5-17)35-25-11-6-16(15-32)12-23(25)31/h6-14,17,27H,1-5H2.
What are the key properties of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile?
4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile has a molecular weight of 495.93 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 45111210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).