(5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole

C28H27FN2O — CID 15604975

IUPAC(5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole
SMILESCOC(C[C@@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1cccc2ccccc12
InChIInChI=1S/C28H27FN2O/c1-19-15-26-21(18-30-31(26)23-13-11-22(29)12-14-23)16-28(19,2)17-27(32-3)25-10-6-8-20-7-4-5-9-24(20)25/h4-15,18,27H,16-17H2,1-3H3/t27?,28-/m1/s1
InChIKeyLRQLDZVKXDYPJZ-PLYLYKGUSA-N
MW426.54 g/mol
LogP6.91
Rot. Bonds5

About (5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole

(5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole (PubChem CID 15604975) has the molecular formula C28H27FN2O and a molecular weight of 426.54 g/mol. Its IUPAC name is (5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole.

Molecular Properties

Compound Name(5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole
PubChem CID15604975
Molecular FormulaC28H27FN2O
Molecular Weight426.54 g/mol
Exact Mass426.21
IUPAC Name(5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole
SMILESCOC(C[C@@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1cccc2ccccc12
InChIInChI=1S/C28H27FN2O/c1-19-15-26-21(18-30-31(26)23-13-11-22(29)12-14-23)16-28(19,2)17-27(32-3)25-10-6-8-20-7-4-5-9-24(20)25/h4-15,18,27H,16-17H2,1-3H3/t27?,28-/m1/s1
InChIKeyLRQLDZVKXDYPJZ-PLYLYKGUSA-N
XLogP6.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole?
The IUPAC name of (5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole (CID 15604975) is (5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole.
What is the SMILES notation for (5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole?
The canonical SMILES for (5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole is COC(C[C@@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1cccc2ccccc12.
What is the InChIKey of (5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole?
The InChIKey is LRQLDZVKXDYPJZ-PLYLYKGUSA-N. The full InChI is InChI=1S/C28H27FN2O/c1-19-15-26-21(18-30-31(26)23-13-11-22(29)12-14-23)16-28(19,2)17-27(32-3)25-10-6-8-20-7-4-5-9-24(20)25/h4-15,18,27H,16-17H2,1-3H3/t27?,28-/m1/s1.
What are the key properties of (5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole?
(5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole has a molecular weight of 426.54 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole is sourced from PubChem (CID 15604975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).