(5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole

C26H29FN2O — CID 15605047

IUPAC(5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole
SMILESCCOC(C[C@@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1cccc(C)c1
InChIInChI=1S/C26H29FN2O/c1-5-30-25(20-8-6-7-18(2)13-20)16-26(4)15-21-17-28-29(24(21)14-19(26)3)23-11-9-22(27)10-12-23/h6-14,17,25H,5,15-16H2,1-4H3/t25?,26-/m1/s1
InChIKeyPGBMPULOVPHTSL-FXDYGKIASA-N
MW404.53 g/mol
LogP6.45
Rot. Bonds6

About (5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole

(5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole (PubChem CID 15605047) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is (5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole.

Molecular Properties

Compound Name(5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole
PubChem CID15605047
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name(5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole
SMILESCCOC(C[C@@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1cccc(C)c1
InChIInChI=1S/C26H29FN2O/c1-5-30-25(20-8-6-7-18(2)13-20)16-26(4)15-21-17-28-29(24(21)14-19(26)3)23-11-9-22(27)10-12-23/h6-14,17,25H,5,15-16H2,1-4H3/t25?,26-/m1/s1
InChIKeyPGBMPULOVPHTSL-FXDYGKIASA-N
XLogP6.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2R)-2-ethoxy-2-phenylethyl]-1-(4-fluorophenyl)-5-methyl-6-phenyl-4H-indazole
CID 66919542
1-(4-fluorophenyl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol
CID 66919502
5-[(2R)-2-ethoxy-2-phenylethyl]-1-(4-fluorophenyl)-5-methyl-4H-indazole
CID 66919437
(5R)-1-(4-fluorophenyl)-5-(2-methoxy-2-naphthalen-1-ylethyl)-5,6-dimethyl-4H-indazole
CID 15604975
2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-(2-methoxyphenyl)ethanol
CID 66919428
2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-(3-methylthiophen-2-yl)ethanol
CID 66919344
N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine
CID 66919606
1-(4-fluorophenyl)-5,6-dimethyl-5-(2-phenylethenyl)-4H-indazole
CID 66919534
(1S)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-2-phenylethanol
CID 15605657
3-[2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethyl]-2H-1,3,4-thiadiazol-2-amine
CID 67411112
1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-2-phenylethanone
CID 66919599
(1S)-1-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]prop-2-yn-1-ol
CID 173382149

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole?
The IUPAC name of (5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole (CID 15605047) is (5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole.
What is the SMILES notation for (5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole?
The canonical SMILES for (5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole is CCOC(C[C@@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1cccc(C)c1.
What is the InChIKey of (5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole?
The InChIKey is PGBMPULOVPHTSL-FXDYGKIASA-N. The full InChI is InChI=1S/C26H29FN2O/c1-5-30-25(20-8-6-7-18(2)13-20)16-26(4)15-21-17-28-29(24(21)14-19(26)3)23-11-9-22(27)10-12-23/h6-14,17,25H,5,15-16H2,1-4H3/t25?,26-/m1/s1.
What are the key properties of (5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole?
(5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole has a molecular weight of 404.53 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-ethoxy-2-(3-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole is sourced from PubChem (CID 15605047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).