2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole

C28H24ClF3N6O — CID 45111211

IUPAC2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole
SMILESFc1cc2nn(-c3ccc(Cl)cc3)c(C(COc3ccc(-c4nn[nH]n4)cc3F)C3CCCCC3)c2cc1F
InChIInChI=1S/C28H24ClF3N6O/c29-18-7-9-19(10-8-18)38-27(20-13-22(30)23(31)14-25(20)35-38)21(16-4-2-1-3-5-16)15-39-26-11-6-17(12-24(26)32)28-33-36-37-34-28/h6-14,16,21H,1-5,15H2,(H,33,34,36,37)
InChIKeyNKWIKILYTSUOMR-UHFFFAOYSA-N
MW552.99 g/mol
LogP7.02
Rot. Bonds7

About 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole

2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole (PubChem CID 45111211) has the molecular formula C28H24ClF3N6O and a molecular weight of 552.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole
PubChem CID45111211
Molecular FormulaC28H24ClF3N6O
Molecular Weight552.99 g/mol
Exact Mass552.17
IUPAC Name2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole
SMILESFc1cc2nn(-c3ccc(Cl)cc3)c(C(COc3ccc(-c4nn[nH]n4)cc3F)C3CCCCC3)c2cc1F
InChIInChI=1S/C28H24ClF3N6O/c29-18-7-9-19(10-8-18)38-27(20-13-22(30)23(31)14-25(20)35-38)21(16-4-2-1-3-5-16)15-39-26-11-6-17(12-24(26)32)28-33-36-37-34-28/h6-14,16,21H,1-5,15H2,(H,33,34,36,37)
InChIKeyNKWIKILYTSUOMR-UHFFFAOYSA-N
XLogP7.02
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.99
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole?
The IUPAC name of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole (CID 45111211) is 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole?
The canonical SMILES for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole is Fc1cc2nn(-c3ccc(Cl)cc3)c(C(COc3ccc(-c4nn[nH]n4)cc3F)C3CCCCC3)c2cc1F.
What is the InChIKey of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole?
The InChIKey is NKWIKILYTSUOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O/c29-18-7-9-19(10-8-18)38-27(20-13-22(30)23(31)14-25(20)35-38)21(16-4-2-1-3-5-16)15-39-26-11-6-17(12-24(26)32)28-33-36-37-34-28/h6-14,16,21H,1-5,15H2,(H,33,34,36,37).
What are the key properties of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole?
2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole has a molecular weight of 552.99 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluoroindazole is sourced from PubChem (CID 45111211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).