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

C26H29FN2O — CID 15605113

IUPAC(5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole
SMILESCCOC(C[C@@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1ccccc1C
InChIInChI=1S/C26H29FN2O/c1-5-30-25(23-9-7-6-8-18(23)2)16-26(4)15-20-17-28-29(24(20)14-19(26)3)22-12-10-21(27)11-13-22/h6-14,17,25H,5,15-16H2,1-4H3/t25?,26-/m1/s1
InChIKeyRXASYGXQBYJOIH-FXDYGKIASA-N
MW404.53 g/mol
LogP6.45
Rot. Bonds6

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

(5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole (PubChem CID 15605113) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is (5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole.

Molecular Properties

Compound Name(5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole
PubChem CID15605113
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name(5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole
SMILESCCOC(C[C@@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1ccccc1C
InChIInChI=1S/C26H29FN2O/c1-5-30-25(23-9-7-6-8-18(23)2)16-26(4)15-20-17-28-29(24(20)14-19(26)3)22-12-10-21(27)11-13-22/h6-14,17,25H,5,15-16H2,1-4H3/t25?,26-/m1/s1
InChIKeyRXASYGXQBYJOIH-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

(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2,2-dimethylpropan-1-ol
CID 11474124
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-fluorophenyl)ethan-1-ol
CID 9802231
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]pent-4-en-1-ol
CID 9998996
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](4-fluorophenyl)methanol
CID 10000582
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-methoxyphenyl)ethan-1-ol
CID 10002931
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](2-fluorophenyl)methanol
CID 10046928
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-methylphenyl)ethan-1-ol
CID 10319739
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]but-3-en-1-ol
CID 10428095
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](4-fluorophenyl)methanol
CID 10453115
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-fluorophenyl)methanol
CID 10454007
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-fluoro-3-methylphenyl)methanol
CID 10454813
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-tert-butylphenyl)ethan-1-ol
CID 10456872

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole?
The IUPAC name of (5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole (CID 15605113) is (5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole.
What is the SMILES notation for (5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole?
The canonical SMILES for (5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole is CCOC(C[C@@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1ccccc1C.
What is the InChIKey of (5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole?
The InChIKey is RXASYGXQBYJOIH-FXDYGKIASA-N. The full InChI is InChI=1S/C26H29FN2O/c1-5-30-25(23-9-7-6-8-18(23)2)16-26(4)15-20-17-28-29(24(20)14-19(26)3)22-12-10-21(27)11-13-22/h6-14,17,25H,5,15-16H2,1-4H3/t25?,26-/m1/s1.
What are the key properties of (5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole?
(5R)-5-[2-ethoxy-2-(2-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-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole is sourced from PubChem (CID 15605113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).